Na4Cr13Se23
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-676541 · Space group: Cm (#8)
Basic Information
Formula
Na4Cr13Se23
MP-ID
mp-676541
Elements
3
Sites
40
Density
4.7754
g/cm³
Volume
898.52
ų
Cell a
13.0878
Å
Cell b
13.0878
Å
Cell c
18.8809
Å
α Angle
85.47
°
β Angle
85.47
°
γ Angle
16.18
°
Space Group
Cm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 4.70 | 18.8207 | 17.6 | (0,0,1) |
| 6.84 | 12.9162 | 96.1 | (1,1,0) |
| 7.99 | 11.0699 | 1.7 | (1,1,1) |
| 8.61 | 10.2738 | 11.4 | (1,1,-1) |
| 9.40 | 9.4103 | 2.9 | (0,0,2) |
| 11.18 | 7.9124 | 6.7 | (1,1,2) |
| 12.07 | 7.3323 | 2.5 | (1,1,-2) |
| 13.71 | 6.4581 | 61.5 | (2,2,0) |
| 14.14 | 6.2639 | 2.9 | (2,2,1) |
| 15.20 | 5.8290 | 1.9 | (1,1,3) |
| 16.01 | 5.5349 | 2.0 | (2,2,2) |
| 16.19 | 5.4740 | 4.5 | (1,1,-3) |
| 17.26 | 5.1369 | 1.2 | (2,2,-2) |
| 18.86 | 4.7052 | 1.1 | (0,0,4) |
| 18.92 | 4.6910 | 2.8 | (2,2,3) |
| 20.79 | 4.2718 | 2.2 | (3,3,1) |
| 22.47 | 3.9562 | 1.1 | (2,2,4) |
| 24.12 | 3.6900 | 2.2 | (3,3,3) |
| 24.40 | 3.6475 | 1.3 | (1,0,0) |
| 26.93 | 3.3107 | 1.4 | (3,3,4) |
| 27.63 | 3.2290 | 11.3 | (4,4,0) |
| 28.16 | 3.1689 | 8.7 | (1,0,3) |
| 28.44 | 3.1380 | 3.4 | (1,0,-3) |
| 28.45 | 3.1368 | 3.5 | (0,0,6) |
Energy Properties
Formation Energy/atom
-0.84234
eV/atom
Energy/atom
-6.12391
eV/atom
Energy above Hull
0.0595
eV/atom
Uncorrected Energy
-5.8525
eV/atom
Volume/atom
22.46
ų
c/a Ratio
1.4426
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
36.0011
μB
Mag. Ordering
FiM
Mag. Sites
18
Magnetization/Volume
0.040070
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Se · 0.575
Element Family
Metalloid-Nonmetal
Solute Fraction
0.425
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9137
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.5968
J/mol·K
Ω Parameter
4.4496
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.430%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5624
smaller = more stable mixing
VEC
4.350
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.758
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8317
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.519
Family
Se-rich Multi-Component
Matrix Element
Se · 0.575
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-676541
Reference Citation
The crystal structure and related material properties of Na4Cr13Se23 were obtained from the Materials Project database (MP-ID: mp-676541, 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_Na4Cr13Se23
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 13.08783401
_cell_length_b 13.08783401
_cell_length_c 18.88093820
_cell_angle_alpha 85.46649102
_cell_angle_beta 85.46649102
_cell_angle_gamma 16.18341861
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4Cr13Se23
_chemical_formula_sum 'Na4 Cr13 Se23'
_cell_volume 898.52078566
_cell_formula_units_Z 1
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 0.49912100 0.49912100 0.72256900 1.0
Na Na1 1 0.49917600 0.49917600 0.39467900 1.0
Na Na2 1 0.99880400 0.99880400 0.22250000 1.0
Na Na3 1 0.49656300 0.49656300 0.05106100 1.0
Cr Cr4 1 0.74526300 0.74526300 0.91351400 1.0
Cr Cr5 1 0.86611200 0.86611200 0.90053700 1.0
Cr Cr6 1 0.13782600 0.13782600 0.76713900 1.0
Cr Cr7 1 0.36075100 0.36075100 0.74261100 1.0
Cr Cr8 1 0.63267800 0.63267800 0.60031900 1.0
Cr Cr9 1 0.74970200 0.74970200 0.58395800 1.0
Cr Cr10 1 0.86700200 0.86700200 0.56524000 1.0
Cr Cr11 1 0.13864300 0.13864300 0.42612500 1.0
Cr Cr12 1 0.36053200 0.36053200 0.40508900 1.0
Cr Cr13 1 0.63898800 0.63898800 0.26090300 1.0
Cr Cr14 1 0.85945000 0.85945000 0.23817700 1.0
Cr Cr15 1 0.14385600 0.14385600 0.09851800 1.0
Cr Cr16 1 0.36057000 0.36057000 0.07416700 1.0
Se Se17 1 0.30543600 0.30543600 0.96539900 1.0
Se Se18 1 0.58454100 0.58454100 0.81965700 1.0
Se Se19 1 0.80607000 0.80607000 0.80066300 1.0
Se Se20 1 0.08310700 0.08310700 0.65970500 1.0
Se Se21 1 0.19358200 0.19358200 0.87100600 1.0
Se Se22 1 0.30595400 0.30595400 0.63208000 1.0
Se Se23 1 0.41774300 0.41774300 0.84288400 1.0
Se Se24 1 0.58486500 0.58486500 0.49086200 1.0
Se Se25 1 0.69204100 0.69204100 0.70021200 1.0
Se Se26 1 0.80652500 0.80652500 0.46580100 1.0
Se Se27 1 0.91338400 0.91338400 0.67778400 1.0
Se Se28 1 0.08235100 0.08235100 0.32329700 1.0
Se Se29 1 0.19361000 0.19361000 0.53402200 1.0
Se Se30 1 0.30783100 0.30783100 0.29930400 1.0
Se Se31 1 0.41801700 0.41801700 0.50967100 1.0
Se Se32 1 0.58162900 0.58162900 0.14712200 1.0
Se Se33 1 0.69147900 0.69147900 0.36483900 1.0
Se Se34 1 0.80768600 0.80768600 0.13280200 1.0
Se Se35 1 0.91585200 0.91585200 0.34453200 1.0
Se Se36 1 0.19239400 0.19239400 0.20256000 1.0
Se Se37 1 0.41685300 0.41685300 0.17623900 1.0
Se Se38 1 0.68919400 0.68919400 0.03446800 1.0
Se Se39 1 0.91627600 0.91627600 0.00893500 1.0
