Na3(CoP)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203188 · Space group: I-43m (#217)

Materials Project API

Basic Information

Formula

Na3(CoP)4

MP-ID

mp-3203188

Elements

Sites

Density

4.4880

g/cm³

Volume

158.58

Å³

Cell a

5.9060

Cell b

5.9060

Cell c

5.9060

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

I-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.6802

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
18.40	4.8222	100.0	(1,0,-1)
26.13	3.4098	3.1	(1,1,-1)
32.15	2.7841	6.8	(1,0,-2)
32.15	2.7841	20.4	(2,-1,-1)
37.29	2.4111	4.2	(2,0,-2)
37.29	2.4111	20.9	(2,-2,0)
41.89	2.1566	14.0	(2,-1,-2)
41.89	2.1566	70.1	(2,1,-1)
46.11	1.9687	15.0	(3,-1,-1)
46.11	1.9687	5.0	(1,1,1)
50.05	1.8226	12.3	(2,0,-3)
50.05	1.8226	29.8	(3,-2,-1)
53.77	1.7049	7.2	(2,2,-2)
57.32	1.6074	30.7	(3,0,-3)
57.32	1.6074	9.0	(3,0,0)
60.74	1.5249	2.3	(3,1,-3)
60.74	1.5249	4.0	(3,1,-1)
64.04	1.4539	2.4	(2,1,-4)
64.04	1.4539	4.9	(4,-1,-2)
64.04	1.4539	2.4	(2,1,1)
70.40	1.3374	5.7	(4,0,-3)
70.40	1.3374	6.9	(3,2,-3)
70.40	1.3374	1.0	(3,1,0)
76.51	1.2451	3.3	(3,-1,-4)

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Energy Properties

Formation Energy/atom

-0.51529

eV/atom

Energy/atom

-9.57327

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-9.5733

eV/atom

Volume/atom

14.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.364

Element Family

3d-TM

Solute Fraction

0.636

Interstitial Fraction

0.364

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0901

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0628

J/mol·K

Ω Parameter

0.2018

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.889%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5096

smaller = more stable mixing

VEC

5.364

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.591

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9922

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Co-rich Multi-Component

Matrix Element

Co · 0.364

Related Tasks

Related computation task IDs (1)

aaahaglo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203188

Reference Citation

The crystal structure and related material properties of Na3(CoP)4 were obtained from the Materials Project database (MP-ID: mp-3203188, 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_Na3(CoP)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90594771
_cell_length_b   5.90594765
_cell_length_c   5.90594864
_cell_angle_alpha   109.47122401
_cell_angle_beta   109.47122383
_cell_angle_gamma   109.47122233
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3(CoP)4
_chemical_formula_sum   'Na3 Co4 P4'
_cell_volume   158.57945506
_cell_formula_units_Z   1
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  0.50000000  0.50000000  0.00000000  1.0
  Na  Na1  1  0.50000000  0.00000000  0.50000000  1.0
  Na  Na2  1  0.00000000  0.50000000  0.50000000  1.0
  Co  Co3  1  0.26802604  1.00000000  1.00000000  1.0
  Co  Co4  1  1.00000000  0.26802604  1.00000000  1.0
  Co  Co5  1  0.00000000  0.00000000  0.26802604  1.0
  Co  Co6  1  0.73197396  0.73197396  0.73197396  1.0
  P  P7  1  0.63036418  0.00000000  0.00000000  1.0
  P  P8  1  0.00000000  0.63036418  0.00000000  1.0
  P  P9  1  0.36963682  0.36963682  0.36963682  1.0
  P  P10  1  0.00000000  0.00000000  0.63036418  1.0

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