NaCoAsCO7

High-Entropy Materials HEA

MP-ID: mp-772152 · Space group: P2_1 (#4)

Materials Project API

Basic Information

Formula

NaCoAsCO7

MP-ID

mp-772152

Elements

Sites

Density

3.0392

g/cm³

Volume

306.90

Å³

Cell a

6.2349

Cell b

5.3318

Cell c

9.2457

α Angle

86.87

β Angle

90.00

γ Angle

90.00

Space Group

P2_1

Point Group

Crystal System

Monoclinic

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
9.58	9.2319	100.0	(0,0,1)
17.16	5.1669	18.1	(1,0,1)
18.78	4.7251	20.4	(0,1,1)
19.70	4.5065	15.4	(0,1,-1)
21.95	4.0487	3.2	(1,1,0)
23.63	3.7658	7.5	(1,1,1)
23.99	3.7099	1.7	(1,0,2)
24.37	3.6523	23.3	(1,1,-1)
24.83	3.5860	24.1	(0,1,2)
26.24	3.3968	6.2	(0,1,-2)
28.63	3.1175	27.2	(2,0,0)
28.72	3.1085	2.6	(1,1,2)
29.96	2.9829	12.9	(1,1,-2)
30.26	2.9536	9.1	(2,0,1)
32.45	2.7595	4.0	(1,0,3)
32.81	2.7297	6.0	(0,1,3)
33.67	2.6619	14.9	(0,2,0)
34.47	2.6021	8.0	(2,1,1)
34.55	2.5958	5.5	(0,2,1)
34.72	2.5835	8.0	(2,0,2)
35.00	2.5638	4.7	(2,1,-1)
35.61	2.5213	2.3	(0,2,-1)
37.44	2.4023	10.8	(1,1,-3)
38.26	2.3527	4.2	(2,1,2)

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Energy Properties

Formation Energy/atom

-1.59888

eV/atom

Energy/atom

-6.78178

eV/atom

Energy above Hull

0.0436

eV/atom

Uncorrected Energy

-6.1957

eV/atom

Volume/atom

13.95

Å³

c/a Ratio

1.4829

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0028

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006530

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.636

Element Family

Metalloid-Nonmetal

Solute Fraction

0.364

Interstitial Fraction

0.091

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1596

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.6408

J/mol·K

Ω Parameter

1.3447

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.026%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8310

smaller = more stable mixing

VEC

4.091

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.846

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7205

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuhxx aaacymsw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772152

Reference Citation

The crystal structure and related material properties of NaCoAsCO7 were obtained from the Materials Project database (MP-ID: mp-772152, 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_NaCoAsCO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23489800
_cell_length_b   5.33175000
_cell_length_c   9.24573350
_cell_angle_alpha   86.86502378
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCoAsCO7
_chemical_formula_sum   'Na2 Co2 As2 C2 O14'
_cell_volume   306.89518952
_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  0.52150200  0.76427000  0.76987200  1.0
  Na  Na1  1  0.02150200  0.23573000  0.23012800  1.0
  Co  Co2  1  0.24159500  0.21400300  0.66756500  1.0
  Co  Co3  1  0.74159500  0.78599700  0.33243500  1.0
  As  As4  1  0.74759300  0.28297500  0.56122100  1.0
  As  As5  1  0.24759300  0.71702500  0.43877900  1.0
  C  C6  1  0.25368700  0.27379600  0.91865200  1.0
  C  C7  1  0.75368700  0.72620400  0.08134800  1.0
  O  O8  1  0.75407000  0.69206500  0.95111300  1.0
  O  O9  1  0.25001900  0.05530000  0.85904100  1.0
  O  O10  1  0.25497900  0.45492500  0.81355900  1.0
  O  O11  1  0.95026900  0.21216500  0.68658800  1.0
  O  O12  1  0.54285300  0.20155000  0.68154400  1.0
  O  O13  1  0.25389000  0.87866500  0.59289800  1.0
  O  O14  1  0.73169200  0.60355400  0.52102700  1.0
  O  O15  1  0.23169200  0.39644600  0.47897300  1.0
  O  O16  1  0.75389000  0.12133500  0.40710200  1.0
  O  O17  1  0.04285300  0.79845000  0.31845600  1.0
  O  O18  1  0.45026900  0.78783500  0.31341200  1.0
  O  O19  1  0.75497900  0.54507500  0.18644100  1.0
  O  O20  1  0.75001900  0.94470000  0.14095900  1.0
  O  O21  1  0.25407000  0.30793500  0.04888700  1.0

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