Na4CrO3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-849604 · Space group: Cc (#9)

Materials Project API

Basic Information

Formula

Na4CrO3

MP-ID

mp-849604

Elements

Sites

Density

2.5210

g/cm³

Volume

252.88

Å³

Cell a

6.4057

Cell b

6.4057

Cell c

8.2608

α Angle

69.52

β Angle

69.52

γ Angle

54.23

Space Group

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
16.91	5.2428	14.7	(1,1,0)
17.38	5.1013	18.4	(1,0,0)
19.01	4.6682	25.9	(1,0,1)
22.78	3.9034	16.0	(1,0,-1)
22.89	3.8858	61.9	(1,1,2)
23.42	3.7979	19.9	(0,0,2)
26.44	3.3707	32.9	(1,0,2)
28.06	3.1797	10.4	(2,1,1)
31.15	2.8713	2.8	(2,1,2)
31.96	2.8006	12.3	(1,0,-2)
32.87	2.7251	7.6	(1,-1,1)
33.02	2.7127	34.9	(2,2,2)
34.17	2.6244	2.4	(1,1,-2)
34.21	2.6214	1.6	(2,2,0)
34.90	2.5709	100.0	(2,0,1)
35.70	2.5147	88.6	(2,1,-1)
36.48	2.4633	84.5	(1,0,3)
38.00	2.3679	5.5	(2,1,3)
38.57	2.3341	7.9	(2,0,2)
42.87	2.1096	7.0	(3,2,1)
43.86	2.0640	4.1	(1,1,4)
44.45	2.0383	1.3	(3,1,1)
45.39	1.9981	1.9	(2,0,3)
45.65	1.9873	21.5	(3,1,2)

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Energy Properties

Formation Energy/atom

-1.54889

eV/atom

Energy/atom

-5.28187

eV/atom

Energy above Hull

0.1137

eV/atom

Uncorrected Energy

-4.7744

eV/atom

Volume/atom

15.80

Å³

c/a Ratio

1.2896

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9964

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Na · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

1.1467

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.366%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1675

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.381

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabznwa aaadxazf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-849604

Reference Citation

The crystal structure and related material properties of Na4CrO3 were obtained from the Materials Project database (MP-ID: mp-849604, 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_Na4CrO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.40568481
_cell_length_b   6.40568481
_cell_length_c   8.26074941
_cell_angle_alpha   69.51986268
_cell_angle_beta   69.51986268
_cell_angle_gamma   54.22738963
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na4CrO3
_chemical_formula_sum   'Na8 Cr2 O6'
_cell_volume   252.87673789
_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  0.02903100  0.74348200  0.93720500  1.0
  Na  Na1  1  0.74348200  0.02903100  0.43720500  1.0
  Na  Na2  1  0.12668300  0.44013600  0.63801200  1.0
  Na  Na3  1  0.48496700  0.90917700  0.84429300  1.0
  Na  Na4  1  0.44013600  0.12668300  0.13801200  1.0
  Na  Na5  1  0.90917700  0.48496700  0.34429300  1.0
  Na  Na6  1  0.27830200  0.96555400  0.53210900  1.0
  Na  Na7  1  0.96555400  0.27830200  0.03210900  1.0
  Cr  Cr8  1  0.65369900  0.37762200  0.75091600  1.0
  Cr  Cr9  1  0.37762200  0.65369900  0.25091600  1.0
  O  O10  1  0.34998700  0.34526500  0.84964400  1.0
  O  O11  1  0.34526500  0.34998700  0.34964400  1.0
  O  O12  1  0.69369400  0.67997600  0.60559400  1.0
  O  O13  1  0.01559000  0.12171700  0.79459500  1.0
  O  O14  1  0.67997600  0.69369400  0.10559400  1.0
  O  O15  1  0.12171700  0.01559000  0.29459500  1.0

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