Na5Co2P(CO4)4

High-Entropy Materials HEA

MP-ID: mp-768461 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Na5Co2P(CO4)4

MP-ID

mp-768461

Elements

Sites

Density

2.7041

g/cm³

Volume

697.37

Å³

Cell a

9.9772

Cell b

9.9772

Cell c

9.8593

α Angle

60.42

β Angle

60.42

γ Angle

90.89

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.85	8.1517	29.5	(1,0,0)
10.92	8.1021	100.0	(1,0,1)
12.45	7.1093	1.2	(1,-1,0)
17.77	4.9903	19.6	(1,-1,1)
17.78	4.9879	20.0	(2,0,1)
20.76	4.2788	61.3	(2,-1,0)
20.79	4.2716	36.1	(2,-1,1)
20.95	4.2408	20.0	(1,0,-1)
20.96	4.2378	19.8	(2,1,1)
21.05	4.2198	54.8	(1,0,2)
21.07	4.2169	51.5	(2,1,2)
21.81	4.0759	25.7	(2,0,0)
21.94	4.0510	10.5	(2,0,2)
25.05	3.5547	6.8	(2,-2,0)
25.43	3.5033	10.5	(0,0,2)
25.45	3.4999	8.9	(2,2,2)
27.60	3.2320	2.3	(2,-1,2)
27.61	3.2307	2.4	(3,0,2)
27.62	3.2297	1.5	(2,1,0)
30.92	2.8922	4.2	(3,-1,0)
31.02	2.8833	3.0	(3,-1,2)
32.75	2.7342	32.3	(3,-2,0)
32.78	2.7323	31.3	(3,-2,1)
32.96	2.7172	11.4	(3,0,0)

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Energy Properties

Formation Energy/atom

-1.92516

eV/atom

Energy/atom

-7.01381

eV/atom

Energy above Hull

0.0529

eV/atom

Uncorrected Energy

-6.5042

eV/atom

Volume/atom

12.45

Å³

c/a Ratio

0.9882

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.9993

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.179

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2129

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0842

J/mol·K

Ω Parameter

0.5781

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.314%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9658

smaller = more stable mixing

VEC

3.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.629

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7536

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabttcw aaabuhgf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768461

Reference Citation

The crystal structure and related material properties of Na5Co2P(CO4)4 were obtained from the Materials Project database (MP-ID: mp-768461, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Na5Co2P(CO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.97715973
_cell_length_b   9.97715973
_cell_length_c   9.85933306
_cell_angle_alpha   60.42123159
_cell_angle_beta   60.42123159
_cell_angle_gamma   90.88689782
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Co2P(CO4)4
_chemical_formula_sum   'Na10 Co4 P2 C8 O32'
_cell_volume   697.36899413
_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  0.09123800  0.34550800  0.23994200  1.0
  Na  Na1  1  0.34532000  0.09084400  0.32394000  1.0
  Na  Na2  1  0.34550800  0.09123800  0.73994200  1.0
  Na  Na3  1  0.09084400  0.34532000  0.82394000  1.0
  Na  Na4  1  0.08704500  0.91295500  0.25000000  1.0
  Na  Na5  1  0.91295500  0.08704500  0.75000000  1.0
  Na  Na6  1  0.90915600  0.65468000  0.17606000  1.0
  Na  Na7  1  0.65449200  0.90876200  0.26005800  1.0
  Na  Na8  1  0.65468000  0.90915600  0.67606000  1.0
  Na  Na9  1  0.90876200  0.65449200  0.76005800  1.0
  Co  Co10  1  0.50000000  0.00000000  0.00000000  1.0
  Co  Co11  1  0.50000000  0.50000000  0.00000000  1.0
  Co  Co12  1  0.50000000  0.50000000  0.50000000  1.0
  Co  Co13  1  0.00000000  0.50000000  0.50000000  1.0
  P  P14  1  0.87573600  0.12426400  0.25000000  1.0
  P  P15  1  0.12426400  0.87573600  0.75000000  1.0
  C  C16  1  0.28529300  0.71407200  0.07058600  1.0
  C  C17  1  0.28244800  0.35388400  0.43345200  1.0
  C  C18  1  0.64611600  0.71755200  0.06654800  1.0
  C  C19  1  0.28592800  0.71470700  0.42941400  1.0
  C  C20  1  0.35388400  0.28244800  0.93345200  1.0
  C  C21  1  0.71407200  0.28529300  0.57058600  1.0
  C  C22  1  0.71470700  0.28592800  0.92941400  1.0
  C  C23  1  0.71755200  0.64611600  0.56654800  1.0
  O  O24  1  0.34789900  0.13828900  0.04995600  1.0
  O  O25  1  0.14082000  0.60152900  0.20793000  1.0
  O  O26  1  0.31029500  0.35039400  0.29117900  1.0
  O  O27  1  0.59670400  0.31441500  0.03813800  1.0
  O  O28  1  0.13828900  0.34789900  0.54995600  1.0
  O  O29  1  0.68501700  0.05621700  0.37844600  1.0
  O  O30  1  0.94008500  0.06110400  0.11999400  1.0
  O  O31  1  0.39403800  0.35307900  0.46529400  1.0
  O  O32  1  0.31040600  0.85917800  0.03693700  1.0
  O  O33  1  0.64692100  0.60596200  0.03470600  1.0
  O  O34  1  0.14082200  0.68959400  0.46306300  1.0
  O  O35  1  0.93889600  0.05991500  0.38000600  1.0
  O  O36  1  0.94378300  0.31498300  0.12155400  1.0
  O  O37  1  0.35039400  0.31029500  0.79117900  1.0
  O  O38  1  0.60152900  0.14082000  0.70793000  1.0
  O  O39  1  0.31441500  0.59670400  0.53813800  1.0
  O  O40  1  0.68558500  0.40329600  0.46186200  1.0
  O  O41  1  0.64960600  0.68970500  0.20882100  1.0
  O  O42  1  0.39847100  0.85918000  0.29207000  1.0
  O  O43  1  0.06110400  0.94008500  0.61999400  1.0
  O  O44  1  0.05621700  0.68501700  0.87844600  1.0
  O  O45  1  0.85917800  0.31040600  0.53693700  1.0
  O  O46  1  0.35307900  0.39403800  0.96529400  1.0
  O  O47  1  0.68959400  0.14082200  0.96306300  1.0
  O  O48  1  0.60596200  0.64692100  0.53470600  1.0
  O  O49  1  0.05991500  0.93889600  0.88000600  1.0
  O  O50  1  0.31498300  0.94378300  0.62155400  1.0
  O  O51  1  0.86171100  0.65210100  0.45004400  1.0
  O  O52  1  0.40329600  0.68558500  0.96186200  1.0
  O  O53  1  0.68970500  0.64960600  0.70882100  1.0
  O  O54  1  0.85918000  0.39847100  0.79207000  1.0
  O  O55  1  0.65210100  0.86171100  0.95004400  1.0

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