Na6Cr2As(CO4)4

High-Entropy Materials HEA

MP-ID: mp-770747 · Space group: Fd-3 (#203)

Materials Project API

Basic Information

Formula

Na6Cr2As(CO4)4

MP-ID

mp-770747

Elements

Sites

Density

2.9319

g/cm³

Volume

703.31

Å³

Cell a

9.9821

Cell b

9.9821

Cell c

9.9821

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

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
10.86	8.1503	2.1	(1,1,1)
17.77	4.9910	31.5	(2,1,1)
20.87	4.2564	97.0	(2,2,1)
21.81	4.0752	8.1	(2,2,2)
27.54	3.2386	8.8	(3,2,2)
32.97	2.7168	100.0	(3,3,1)
35.99	2.4955	63.8	(4,2,2)
37.70	2.3862	7.9	(4,3,2)
38.25	2.3528	1.7	(4,3,3)
40.41	2.2321	7.7	(4,3,1)
41.97	2.1528	7.0	(4,4,3)
42.48	2.1282	12.5	(4,4,2)
44.46	2.0376	8.7	(4,4,4)
45.91	1.9767	14.8	(5,3,3)
48.24	1.8864	16.0	(5,4,3)
49.60	1.8379	15.1	(5,4,4)
51.81	1.7646	13.3	(4,4,0)
53.10	1.7246	3.1	(3,-2,-2)
55.21	1.6637	10.0	(6,3,3)
56.45	1.6301	38.0	(6,4,3)
56.86	1.6193	12.0	(6,4,4)
60.07	1.5403	1.7	(6,5,3)
62.79	1.4798	13.4	(6,5,2)
64.70	1.4408	11.7	(6,6,4)

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Energy Properties

Formation Energy/atom

-1.99350

eV/atom

Energy/atom

-7.10101

eV/atom

Energy above Hull

0.0642

eV/atom

Uncorrected Energy

-6.5841

eV/atom

Volume/atom

12.13

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

13.9957

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.552

Element Family

Metalloid-Nonmetal

Solute Fraction

0.448

Interstitial Fraction

0.138

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2279

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.2085

J/mol·K

Ω Parameter

0.7173

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.871%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0162

smaller = more stable mixing

VEC

3.483

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.701

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7629

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaecnfv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-770747

Reference Citation

The crystal structure and related material properties of Na6Cr2As(CO4)4 were obtained from the Materials Project database (MP-ID: mp-770747, 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_Na6Cr2As(CO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.98206945
_cell_length_b   9.98206945
_cell_length_c   9.98206945
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6Cr2As(CO4)4
_chemical_formula_sum   'Na12 Cr4 As2 C8 O32'
_cell_volume   703.30995369
_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  0.54119200  0.95880800  0.54119200  1.0
  Na  Na1  1  0.54119200  0.54119200  0.95880800  1.0
  Na  Na2  1  0.95880800  0.54119200  0.54119200  1.0
  Na  Na3  1  0.29119200  0.70880800  0.29119200  1.0
  Na  Na4  1  0.54119200  0.95880800  0.95880800  1.0
  Na  Na5  1  0.95880800  0.95880800  0.54119200  1.0
  Na  Na6  1  0.70880800  0.29119200  0.29119200  1.0
  Na  Na7  1  0.29119200  0.29119200  0.70880800  1.0
  Na  Na8  1  0.95880800  0.54119200  0.95880800  1.0
  Na  Na9  1  0.70880800  0.70880800  0.29119200  1.0
  Na  Na10  1  0.29119200  0.70880800  0.70880800  1.0
  Na  Na11  1  0.70880800  0.29119200  0.70880800  1.0
  Cr  Cr12  1  0.12500000  0.12500000  0.62500000  1.0
  Cr  Cr13  1  0.62500000  0.12500000  0.12500000  1.0
  Cr  Cr14  1  0.12500000  0.62500000  0.12500000  1.0
  Cr  Cr15  1  0.12500000  0.12500000  0.12500000  1.0
  As  As16  1  0.50000000  0.50000000  0.50000000  1.0
  As  As17  1  0.75000000  0.75000000  0.75000000  1.0
  C  C18  1  0.33974400  0.33974400  0.33974400  1.0
  C  C19  1  0.26923200  0.91025600  0.91025600  1.0
  C  C20  1  0.91025600  0.91025600  0.26923200  1.0
  C  C21  1  0.91025600  0.26923200  0.91025600  1.0
  C  C22  1  0.33974400  0.98076800  0.33974400  1.0
  C  C23  1  0.98076800  0.33974400  0.33974400  1.0
  C  C24  1  0.33974400  0.33974400  0.98076800  1.0
  C  C25  1  0.91025600  0.91025600  0.91025600  1.0
  O  O26  1  0.48238600  0.22618500  0.31329400  1.0
  O  O27  1  0.22618500  0.31329400  0.48238600  1.0
  O  O28  1  0.31329400  0.48238600  0.22618500  1.0
  O  O29  1  0.27186500  0.76761400  0.93670600  1.0
  O  O30  1  0.57052500  0.28842500  0.57052500  1.0
  O  O31  1  0.02381500  0.76761400  0.27186500  1.0
  O  O32  1  0.76761400  0.93670600  0.27186500  1.0
  O  O33  1  0.28842500  0.57052500  0.57052500  1.0
  O  O34  1  0.57052500  0.57052500  0.28842500  1.0
  O  O35  1  0.27186500  0.02381500  0.76761400  1.0
  O  O36  1  0.27186500  0.93670600  0.02381500  1.0
  O  O37  1  0.57052500  0.57052500  0.57052500  1.0
  O  O38  1  0.93670600  0.27186500  0.76761400  1.0
  O  O39  1  0.93670600  0.02381500  0.27186500  1.0
  O  O40  1  0.76761400  0.27186500  0.02381500  1.0
  O  O41  1  0.22618500  0.97813500  0.31329400  1.0
  O  O42  1  0.02381500  0.27186500  0.93670600  1.0
  O  O43  1  0.48238600  0.97813500  0.22618500  1.0
  O  O44  1  0.31329400  0.22618500  0.97813500  1.0
  O  O45  1  0.31329400  0.97813500  0.48238600  1.0
  O  O46  1  0.67947500  0.67947500  0.67947500  1.0
  O  O47  1  0.97813500  0.31329400  0.22618500  1.0
  O  O48  1  0.97813500  0.22618500  0.48238600  1.0
  O  O49  1  0.96157500  0.67947500  0.67947500  1.0
  O  O50  1  0.67947500  0.67947500  0.96157500  1.0
  O  O51  1  0.48238600  0.31329400  0.97813500  1.0
  O  O52  1  0.22618500  0.48238600  0.97813500  1.0
  O  O53  1  0.67947500  0.96157500  0.67947500  1.0
  O  O54  1  0.97813500  0.48238600  0.31329400  1.0
  O  O55  1  0.93670600  0.76761400  0.02381500  1.0
  O  O56  1  0.02381500  0.93670600  0.76761400  1.0
  O  O57  1  0.76761400  0.02381500  0.93670600  1.0

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