Na4Co2P(CO4)4

High-Entropy Materials HEA

MP-ID: mp-771217 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

Na4Co2P(CO4)4

MP-ID

mp-771217

Elements

Sites

Density

2.6143

g/cm³

Volume

692.14

Å³

Cell a

10.0000

Cell b

9.9849

Cell c

9.8095

α Angle

60.68

β Angle

60.53

γ Angle

58.79

Space Group

Fddd

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic F

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.92	8.1046	100.0	(1,0,0)
17.75	4.9970	30.6	(2,1,1)
17.78	4.9889	30.2	(1,0,-1)
18.09	4.9047	3.5	(1,1,2)
20.62	4.3080	76.9	(2,1,0)
21.15	4.2010	42.3	(2,1,2)
21.20	4.1914	46.5	(0,2,1)
21.93	4.0523	24.8	(2,0,0)
24.76	3.5964	5.5	(2,2,0)
25.65	3.4736	10.1	(2,0,2)
25.73	3.4628	12.9	(0,2,2)
27.54	3.2390	2.5	(3,1,1)
27.58	3.2346	1.4	(2,0,-1)
27.58	3.2346	1.4	(2,3,2)
30.83	2.9003	7.8	(3,1,0)
32.43	2.7608	36.4	(3,2,0)
33.16	2.7015	15.5	(3,0,0)
33.47	2.6770	43.6	(3,1,3)
33.57	2.6695	47.2	(0,3,2)
35.94	2.4985	27.2	(4,2,2)
36.00	2.4945	31.0	(2,0,-2)
36.64	2.4524	24.2	(2,2,4)
37.36	2.4068	18.3	(4,2,1)
37.39	2.4050	1.4	(3,1,-1)

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Energy Properties

Formation Energy/atom

-1.84221

eV/atom

Energy/atom

-7.06964

eV/atom

Energy above Hull

0.0816

eV/atom

Uncorrected Energy

-6.5412

eV/atom

Volume/atom

12.82

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.1223

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026180

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.593

Element Family

Metalloid-Nonmetal

Solute Fraction

0.407

Interstitial Fraction

0.185

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1907

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8997

J/mol·K

Ω Parameter

0.6568

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.218%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9197

smaller = more stable mixing

VEC

3.963

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.006

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7398

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaabyjvx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771217

Reference Citation

The crystal structure and related material properties of Na4Co2P(CO4)4 were obtained from the Materials Project database (MP-ID: mp-771217, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Na4Co2P(CO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.00002540
_cell_length_b   9.98494065
_cell_length_c   9.80950713
_cell_angle_alpha   60.68070095
_cell_angle_beta   60.52717383
_cell_angle_gamma   58.79212522
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4Co2P(CO4)4
_chemical_formula_sum   'Na8 Co4 P2 C8 O32'
_cell_volume   692.13532059
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Na  Na0  1  0.46400000  0.03600000  0.46400000  1.0
  Na  Na1  1  0.46357100  0.03642900  0.03642900  1.0
  Na  Na2  1  0.21357100  0.78642900  0.78642900  1.0
  Na  Na3  1  0.21400000  0.78600000  0.21400000  1.0
  Na  Na4  1  0.03600000  0.46400000  0.03600000  1.0
  Na  Na5  1  0.03642900  0.46357100  0.46357100  1.0
  Na  Na6  1  0.78642900  0.21357100  0.21357100  1.0
  Na  Na7  1  0.78600000  0.21400000  0.78600000  1.0
  Co  Co8  1  0.62500000  0.12500000  0.62500000  1.0
  Co  Co9  1  0.12500000  0.62500000  0.62500000  1.0
  Co  Co10  1  0.62500000  0.62500000  0.62500000  1.0
  Co  Co11  1  0.62500000  0.62500000  0.12500000  1.0
  P  P12  1  0.00000000  0.00000000  0.00000000  1.0
  P  P13  1  0.25000000  0.25000000  0.25000000  1.0
  C  C14  1  0.40285100  0.76843000  0.41593400  1.0
  C  C15  1  0.48157000  0.84714900  0.83721500  1.0
  C  C16  1  0.41593400  0.41278500  0.40285100  1.0
  C  C17  1  0.41278500  0.41593400  0.76843000  1.0
  C  C18  1  0.83721500  0.83406600  0.48157000  1.0
  C  C19  1  0.83406600  0.83721500  0.84714900  1.0
  C  C20  1  0.76843000  0.40285100  0.41278500  1.0
  C  C21  1  0.84714900  0.48157000  0.83406600  1.0
  O  O22  1  0.51160800  0.77580000  0.44456700  1.0
  O  O23  1  0.06029300  0.06137300  0.80790600  1.0
  O  O24  1  0.26548900  0.76061900  0.53200400  1.0
  O  O25  1  0.48938100  0.98451100  0.80811100  1.0
  O  O26  1  0.53200400  0.44188900  0.26548900  1.0
  O  O27  1  0.47393400  0.82217900  0.72366400  1.0
  O  O28  1  0.80790600  0.07042900  0.06029300  1.0
  O  O29  1  0.06137300  0.06029300  0.07042900  1.0
  O  O30  1  0.98022300  0.72366400  0.82217900  1.0
  O  O31  1  0.44188900  0.53200400  0.76061900  1.0
  O  O32  1  0.47420000  0.73839200  0.98197500  1.0
  O  O33  1  0.07042900  0.80790600  0.06137300  1.0
  O  O34  1  0.44456700  0.26802500  0.51160800  1.0
  O  O35  1  0.26802500  0.44456700  0.77580000  1.0
  O  O36  1  0.42782100  0.77606600  0.26977700  1.0
  O  O37  1  0.72366400  0.98022300  0.47393400  1.0
  O  O38  1  0.52633600  0.26977700  0.77606600  1.0
  O  O39  1  0.82217900  0.47393400  0.98022300  1.0
  O  O40  1  0.98197500  0.80543300  0.47420000  1.0
  O  O41  1  0.80543300  0.98197500  0.73839200  1.0
  O  O42  1  0.17957100  0.44209400  0.18862700  1.0
  O  O43  1  0.77580000  0.51160800  0.26802500  1.0
  O  O44  1  0.80811100  0.71799600  0.48938100  1.0
  O  O45  1  0.26977700  0.52633600  0.42782100  1.0
  O  O46  1  0.18862700  0.18970700  0.17957100  1.0
  O  O47  1  0.44209400  0.17957100  0.18970700  1.0
  O  O48  1  0.77606600  0.42782100  0.52633600  1.0
  O  O49  1  0.71799600  0.80811100  0.98451100  1.0
  O  O50  1  0.76061900  0.26548900  0.44188900  1.0
  O  O51  1  0.98451100  0.48938100  0.71799600  1.0
  O  O52  1  0.18970700  0.18862700  0.44209400  1.0
  O  O53  1  0.73839200  0.47420000  0.80543300  1.0

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