Na4Ni2P(CO4)4

High-Entropy Materials HEA

MP-ID: mp-778605 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

Na4Ni2P(CO4)4

MP-ID

mp-778605

Elements

Sites

Density

2.6403

g/cm³

Volume

684.70

Å³

Cell a

9.9698

Cell b

9.9495

Cell c

9.7689

α Angle

60.74

β Angle

60.53

γ Angle

58.74

Space Group

Fddd

Point Group

mmm

Crystal System

Orthorhombic

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
10.96	8.0752	100.0	(1,0,0)
17.80	4.9817	29.4	(2,1,1)
17.84	4.9707	28.8	(1,2,1)
18.16	4.8844	3.5	(1,-1,0)
20.68	4.2959	82.6	(2,1,0)
21.23	4.1859	44.4	(2,0,1)
21.29	4.1729	48.6	(0,2,1)
22.01	4.0376	26.1	(2,0,0)
24.82	3.5874	6.7	(2,2,0)
25.74	3.4612	10.8	(2,0,2)
25.85	3.4465	13.6	(0,2,2)
27.63	3.2288	2.1	(3,1,1)
27.68	3.2228	2.5	(1,3,1)
30.93	2.8914	7.9	(3,1,0)
32.52	2.7536	37.3	(3,3,1)
33.29	2.6917	13.7	(3,0,0)
33.60	2.6674	45.3	(3,0,2)
33.73	2.6573	49.0	(0,3,2)
36.06	2.4909	30.5	(4,2,2)
36.14	2.4854	33.1	(2,4,2)
36.80	2.4422	25.7	(2,-2,0)
37.47	2.3999	21.6	(4,3,2)
37.51	2.3974	1.6	(2,4,1)
38.23	2.3540	8.1	(1,4,2)

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Energy Properties

Formation Energy/atom

-1.83204

eV/atom

Energy/atom

-6.95922

eV/atom

Energy above Hull

0.0720

eV/atom

Uncorrected Energy

-6.3639

eV/atom

Volume/atom

12.68

Å³

c/a Ratio

0.9799

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0038

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.002930

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

0.6188

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.192%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9176

smaller = more stable mixing

VEC

4.037

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.695

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7398

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzleo aaaedfdk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-778605

Reference Citation

The crystal structure and related material properties of Na4Ni2P(CO4)4 were obtained from the Materials Project database (MP-ID: mp-778605, 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

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Raw CIF Data

# generated using pymatgen
data_Na4Ni2P(CO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.96982410
_cell_length_b   9.94947012
_cell_length_c   9.76889809
_cell_angle_alpha   60.73564224
_cell_angle_beta   60.52756896
_cell_angle_gamma   58.73678880
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4Ni2P(CO4)4
_chemical_formula_sum   'Na8 Ni4 P2 C8 O32'
_cell_volume   684.70302063
_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  0.96313300  0.53686700  0.96313300  1.0
  Na  Na1  1  0.96228400  0.53771600  0.53771600  1.0
  Na  Na2  1  0.71228400  0.28771600  0.28771600  1.0
  Na  Na3  1  0.71313300  0.28686700  0.71313300  1.0
  Na  Na4  1  0.53686700  0.96313300  0.53686700  1.0
  Na  Na5  1  0.53771600  0.96228400  0.96228400  1.0
  Na  Na6  1  0.28771600  0.71228400  0.71228400  1.0
  Na  Na7  1  0.28686700  0.71313300  0.28686700  1.0
  Ni  Ni8  1  0.12500000  0.62500000  0.12500000  1.0
  Ni  Ni9  1  0.62500000  0.12500000  0.12500000  1.0
  Ni  Ni10  1  0.12500000  0.12500000  0.12500000  1.0
  Ni  Ni11  1  0.12500000  0.12500000  0.62500000  1.0
  P  P12  1  0.50000000  0.50000000  0.50000000  1.0
  P  P13  1  0.75000000  0.75000000  0.75000000  1.0
  C  C14  1  0.90347000  0.27106200  0.91362200  1.0
  C  C15  1  0.97893800  0.34653000  0.33815500  1.0
  C  C16  1  0.91362200  0.91184500  0.90347000  1.0
  C  C17  1  0.91184500  0.91362200  0.27106200  1.0
  C  C18  1  0.33815500  0.33637800  0.97893800  1.0
  C  C19  1  0.33637800  0.33815500  0.34653000  1.0
  C  C20  1  0.27106200  0.90347000  0.91184500  1.0
  C  C21  1  0.34653000  0.97893800  0.33637800  1.0
  O  O22  1  0.01497500  0.27801300  0.93879200  1.0
  O  O23  1  0.56059400  0.56239800  0.30862800  1.0
  O  O24  1  0.76823500  0.26331500  0.03304400  1.0
  O  O25  1  0.98668500  0.48176500  0.31459300  1.0
  O  O26  1  0.03304400  0.93540700  0.76823500  1.0
  O  O27  1  0.97145300  0.32521700  0.22208300  1.0
  O  O28  1  0.30862800  0.56838100  0.56059400  1.0
  O  O29  1  0.56239800  0.56059400  0.56838100  1.0
  O  O30  1  0.48124700  0.22208300  0.32521700  1.0
  O  O31  1  0.93540700  0.03304400  0.26331500  1.0
  O  O32  1  0.97198700  0.23502500  0.48178000  1.0
  O  O33  1  0.56838100  0.30862800  0.56239800  1.0
  O  O34  1  0.93879200  0.76822000  0.01497500  1.0
  O  O35  1  0.76822000  0.93879200  0.27801300  1.0
  O  O36  1  0.92478300  0.27854700  0.76875300  1.0
  O  O37  1  0.22208300  0.48124700  0.97145300  1.0
  O  O38  1  0.02791700  0.76875300  0.27854700  1.0
  O  O39  1  0.32521700  0.97145300  0.48124700  1.0
  O  O40  1  0.48178000  0.31120800  0.97198700  1.0
  O  O41  1  0.31120800  0.48178000  0.23502500  1.0
  O  O42  1  0.68161900  0.94137200  0.68760200  1.0
  O  O43  1  0.27801300  0.01497500  0.76822000  1.0
  O  O44  1  0.31459300  0.21695600  0.98668500  1.0
  O  O45  1  0.76875300  0.02791700  0.92478300  1.0
  O  O46  1  0.68760200  0.68940600  0.68161900  1.0
  O  O47  1  0.94137200  0.68161900  0.68940600  1.0
  O  O48  1  0.27854700  0.92478300  0.02791700  1.0
  O  O49  1  0.21695600  0.31459300  0.48176500  1.0
  O  O50  1  0.26331500  0.76823500  0.93540700  1.0
  O  O51  1  0.48176500  0.98668500  0.21695600  1.0
  O  O52  1  0.68940600  0.68760200  0.94137200  1.0
  O  O53  1  0.23502500  0.97198700  0.31120800  1.0

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