Na4Fe2As(CO4)4

High-Entropy Materials HEA

MP-ID: mp-780892 · Space group: Fddd (#70)

Materials Project API

Basic Information

Formula

Na4Fe2As(CO4)4

MP-ID

mp-780892

Elements

Sites

Density

2.7654

g/cm³

Volume

699.68

Å³

Cell a

10.0487

Cell b

10.0136

Cell c

9.8408

α Angle

60.80

β Angle

60.45

γ Angle

58.75

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
10.88	8.1337	25.9	(1,0,0)
17.66	5.0214	60.7	(0,1,-1)
17.73	5.0026	59.3	(1,0,-1)
20.53	4.3263	100.0	(1,1,-1)
21.05	4.2212	56.7	(2,0,1)
21.16	4.1988	60.7	(0,2,1)
21.85	4.0668	25.9	(2,0,0)
25.51	3.4919	3.7	(2,0,2)
25.70	3.4666	4.9	(0,2,2)
27.41	3.2541	11.3	(0,2,-1)
27.50	3.2439	11.4	(2,0,-1)
27.89	3.1988	3.7	(1,1,3)
31.24	2.8633	3.8	(3,0,1)
31.36	2.8528	3.0	(0,3,1)
32.28	2.7730	49.2	(2,2,-1)
33.04	2.7112	7.2	(3,0,0)
33.30	2.6906	51.1	(3,0,2)
33.52	2.6732	52.7	(0,3,2)
35.76	2.5107	34.8	(0,2,-2)
35.90	2.5013	38.4	(2,0,-2)
36.52	2.4601	31.3	(2,2,4)
37.19	2.4179	7.3	(1,2,-2)
37.79	2.3806	3.5	(1,-1,3)
37.99	2.3686	1.3	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-1.79360

eV/atom

Energy/atom

-7.09243

eV/atom

Energy above Hull

0.0785

eV/atom

Uncorrected Energy

-6.5182

eV/atom

Volume/atom

12.96

Å³

c/a Ratio

0.9793

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.0032

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.025730

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

0.148

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

0.8300

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.252%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9236

smaller = more stable mixing

VEC

3.815

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.880

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7398

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmsa aaaegfeo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780892

Reference Citation

The crystal structure and related material properties of Na4Fe2As(CO4)4 were obtained from the Materials Project database (MP-ID: mp-780892, 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_Na4Fe2As(CO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.04868727
_cell_length_b   10.01363345
_cell_length_c   9.84077449
_cell_angle_alpha   60.80388395
_cell_angle_beta   60.44817463
_cell_angle_gamma   58.74794142
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4Fe2As(CO4)4
_chemical_formula_sum   'Na8 Fe4 As2 C8 O32'
_cell_volume   699.67968497
_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  0.96397900  0.53602100  0.96397900  1.0
  Na  Na1  1  0.53604000  0.96396000  0.96396000  1.0
  Na  Na2  1  0.28604000  0.71396000  0.71396000  1.0
  Na  Na3  1  0.71397900  0.28602100  0.71397900  1.0
  Na  Na4  1  0.53602100  0.96397900  0.53602100  1.0
  Na  Na5  1  0.96396000  0.53604000  0.53604000  1.0
  Na  Na6  1  0.71396000  0.28604000  0.28604000  1.0
  Na  Na7  1  0.28602100  0.71397900  0.28602100  1.0
  Fe  Fe8  1  0.12500000  0.12500000  0.12500000  1.0
  Fe  Fe9  1  0.12500000  0.12500000  0.62500000  1.0
  Fe  Fe10  1  0.12500000  0.62500000  0.12500000  1.0
  Fe  Fe11  1  0.62500000  0.12500000  0.12500000  1.0
  As  As12  1  0.50000000  0.50000000  0.50000000  1.0
  As  As13  1  0.75000000  0.75000000  0.75000000  1.0
  C  C14  1  0.91740300  0.91338200  0.90495500  1.0
  C  C15  1  0.33661800  0.33259700  0.98574100  1.0
  C  C16  1  0.90495500  0.26425900  0.91740300  1.0
  C  C17  1  0.26425900  0.90495500  0.91338200  1.0
  C  C18  1  0.98574100  0.34504500  0.33661800  1.0
  C  C19  1  0.34504500  0.98574100  0.33259700  1.0
  C  C20  1  0.91338200  0.91740300  0.26425900  1.0
  C  C21  1  0.33259700  0.33661800  0.34504500  1.0
  O  O22  1  0.94758200  0.76896900  0.01407300  1.0
  O  O23  1  0.28837200  0.58397200  0.56351100  1.0
  O  O24  1  0.03061300  0.94366900  0.76624200  1.0
  O  O25  1  0.30633100  0.21938700  0.99052300  1.0
  O  O26  1  0.76624200  0.25947700  0.03061300  1.0
  O  O27  1  0.22339900  0.47931600  0.98077800  1.0
  O  O28  1  0.56351100  0.56414500  0.28837200  1.0
  O  O29  1  0.58397200  0.28837200  0.56414500  1.0
  O  O30  1  0.31650700  0.98077800  0.47931600  1.0
  O  O31  1  0.25947700  0.76624200  0.94366900  1.0
  O  O32  1  0.48103100  0.30241800  0.98062400  1.0
  O  O33  1  0.56414500  0.56351100  0.58397200  1.0
  O  O34  1  0.01407300  0.26937600  0.94758200  1.0
  O  O35  1  0.26937600  0.01407300  0.76896900  1.0
  O  O36  1  0.77068400  0.02660100  0.93349300  1.0
  O  O37  1  0.98077800  0.31650700  0.22339900  1.0
  O  O38  1  0.26922200  0.93349300  0.02660100  1.0
  O  O39  1  0.47931600  0.22339900  0.31650700  1.0
  O  O40  1  0.98062400  0.23592700  0.48103100  1.0
  O  O41  1  0.23592700  0.98062400  0.30241800  1.0
  O  O42  1  0.68585500  0.68648900  0.66602800  1.0
  O  O43  1  0.76896900  0.94758200  0.26937600  1.0
  O  O44  1  0.99052300  0.48375800  0.30633100  1.0
  O  O45  1  0.93349300  0.26922200  0.77068400  1.0
  O  O46  1  0.66602800  0.96162800  0.68585500  1.0
  O  O47  1  0.68648900  0.68585500  0.96162800  1.0
  O  O48  1  0.02660100  0.77068400  0.26922200  1.0
  O  O49  1  0.48375800  0.99052300  0.21938700  1.0
  O  O50  1  0.94366900  0.03061300  0.25947700  1.0
  O  O51  1  0.21938700  0.30633100  0.48375800  1.0
  O  O52  1  0.96162800  0.66602800  0.68648900  1.0
  O  O53  1  0.30241800  0.48103100  0.23592700  1.0

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