Na6Fe2As(CO4)4

High-Entropy Materials HEA

MP-ID: mp-772200 · Space group: Fd-3 (#203)

Materials Project API

Basic Information

Formula

Na6Fe2As(CO4)4

MP-ID

mp-772200

Elements

Sites

Density

2.8438

g/cm³

Volume

734.08

Å³

Cell a

10.1256

Cell b

10.1256

Cell c

10.1256

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
10.70	8.2675	3.5	(1,1,1)
17.52	5.0628	29.3	(2,1,1)
20.57	4.3176	100.0	(2,2,1)
21.50	4.1338	9.0	(2,2,2)
27.14	3.2852	7.3	(3,2,2)
32.49	2.7558	98.8	(3,3,1)
35.46	2.5314	68.1	(4,2,2)
37.14	2.4205	7.9	(4,3,2)
37.69	2.3866	1.7	(4,3,3)
39.81	2.2642	6.9	(4,3,1)
41.35	2.1837	7.9	(4,4,3)
41.85	2.1588	14.5	(4,4,2)
43.80	2.0669	7.3	(4,4,4)
45.22	2.0052	13.8	(5,3,3)
47.52	1.9136	14.5	(5,4,3)
48.85	1.8643	16.4	(5,4,4)
51.02	1.7900	13.7	(4,4,0)
52.29	1.7494	3.5	(5,5,3)
52.71	1.7365	1.0	(5,5,4)
54.36	1.6876	8.8	(5,5,2)
55.58	1.6535	38.6	(6,3,2)
55.98	1.6426	13.9	(6,4,4)
59.13	1.5624	1.9	(6,5,3)
61.80	1.5011	13.8	(6,5,2)

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Energy Properties

Formation Energy/atom

-1.91176

eV/atom

Energy/atom

-6.93768

eV/atom

Energy above Hull

0.0521

eV/atom

Uncorrected Energy

-6.4031

eV/atom

Volume/atom

12.66

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.9929

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.024510

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

0.6838

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

52.855%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0059

smaller = more stable mixing

VEC

3.621

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.895

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7629

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwbyp aaaedmyr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772200

Reference Citation

The crystal structure and related material properties of Na6Fe2As(CO4)4 were obtained from the Materials Project database (MP-ID: mp-772200, 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_Na6Fe2As(CO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.12557395
_cell_length_b   10.12557395
_cell_length_c   10.12557395
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na6Fe2As(CO4)4
_chemical_formula_sum   'Na12 Fe4 As2 C8 O32'
_cell_volume   734.08094490
_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  0.53969900  0.96030100  0.96030100  1.0
  Na  Na1  1  0.28969900  0.28969900  0.71030100  1.0
  Na  Na2  1  0.96030100  0.53969900  0.96030100  1.0
  Na  Na3  1  0.53969900  0.96030100  0.53969900  1.0
  Na  Na4  1  0.71030100  0.71030100  0.28969900  1.0
  Na  Na5  1  0.28969900  0.71030100  0.71030100  1.0
  Na  Na6  1  0.53969900  0.53969900  0.96030100  1.0
  Na  Na7  1  0.96030100  0.53969900  0.53969900  1.0
  Na  Na8  1  0.71030100  0.28969900  0.71030100  1.0
  Na  Na9  1  0.28969900  0.71030100  0.28969900  1.0
  Na  Na10  1  0.96030100  0.96030100  0.53969900  1.0
  Na  Na11  1  0.71030100  0.28969900  0.28969900  1.0
  Fe  Fe12  1  0.12500000  0.62500000  0.12500000  1.0
  Fe  Fe13  1  0.62500000  0.12500000  0.12500000  1.0
  Fe  Fe14  1  0.12500000  0.12500000  0.12500000  1.0
  Fe  Fe15  1  0.12500000  0.12500000  0.62500000  1.0
  As  As16  1  0.75000000  0.75000000  0.75000000  1.0
  As  As17  1  0.50000000  0.50000000  0.50000000  1.0
  C  C18  1  0.34028500  0.97914400  0.34028500  1.0
  C  C19  1  0.34028500  0.34028500  0.97914400  1.0
  C  C20  1  0.97914400  0.34028500  0.34028500  1.0
  C  C21  1  0.34028500  0.34028500  0.34028500  1.0
  C  C22  1  0.90971500  0.90971500  0.90971500  1.0
  C  C23  1  0.27085600  0.90971500  0.90971500  1.0
  C  C24  1  0.90971500  0.90971500  0.27085600  1.0
  C  C25  1  0.90971500  0.27085600  0.90971500  1.0
  O  O26  1  0.27323600  0.02250700  0.76901300  1.0
  O  O27  1  0.02250700  0.27323600  0.93524400  1.0
  O  O28  1  0.48098700  0.97676400  0.22749300  1.0
  O  O29  1  0.31475600  0.22749300  0.97676400  1.0
  O  O30  1  0.31475600  0.97676400  0.48098700  1.0
  O  O31  1  0.68030800  0.68030800  0.68030800  1.0
  O  O32  1  0.97676400  0.31475600  0.22749300  1.0
  O  O33  1  0.95907700  0.68030800  0.68030800  1.0
  O  O34  1  0.68030800  0.68030800  0.95907700  1.0
  O  O35  1  0.48098700  0.31475600  0.97676400  1.0
  O  O36  1  0.22749300  0.48098700  0.97676400  1.0
  O  O37  1  0.68030800  0.95907700  0.68030800  1.0
  O  O38  1  0.48098700  0.22749300  0.31475600  1.0
  O  O39  1  0.97676400  0.48098700  0.31475600  1.0
  O  O40  1  0.22749300  0.31475600  0.48098700  1.0
  O  O41  1  0.93524400  0.76901300  0.02250700  1.0
  O  O42  1  0.31475600  0.48098700  0.22749300  1.0
  O  O43  1  0.02250700  0.93524400  0.76901300  1.0
  O  O44  1  0.27323600  0.76901300  0.93524400  1.0
  O  O45  1  0.76901300  0.02250700  0.93524400  1.0
  O  O46  1  0.56969200  0.29092300  0.56969200  1.0
  O  O47  1  0.02250700  0.76901300  0.27323600  1.0
  O  O48  1  0.76901300  0.93524400  0.27323600  1.0
  O  O49  1  0.56969200  0.56969200  0.29092300  1.0
  O  O50  1  0.29092300  0.56969200  0.56969200  1.0
  O  O51  1  0.27323600  0.93524400  0.02250700  1.0
  O  O52  1  0.56969200  0.56969200  0.56969200  1.0
  O  O53  1  0.93524400  0.27323600  0.76901300  1.0
  O  O54  1  0.93524400  0.02250700  0.27323600  1.0
  O  O55  1  0.76901300  0.27323600  0.02250700  1.0
  O  O56  1  0.22749300  0.97676400  0.31475600  1.0
  O  O57  1  0.97676400  0.22749300  0.48098700  1.0

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