NaCrSe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1179932 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

NaCrSe2

MP-ID

mp-1179932

Elements

Sites

Density

3.2097

g/cm³

Volume

120.49

Å³

Cell a

3.7380

Cell b

3.7380

Cell c

9.9577

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

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
8.88	9.9577	18.0	(0,0,0,1)
17.81	4.9789	9.8	(0,0,0,2)
27.55	3.2372	100.0	(1,0,-1,0)
29.00	3.0786	2.3	(1,-1,0,1)
29.00	3.0786	4.6	(1,0,-1,1)
33.01	2.7140	12.8	(1,0,-1,2)
36.08	2.4894	14.1	(0,0,0,4)
45.55	1.9916	1.8	(0,0,0,5)
45.99	1.9734	41.3	(1,0,-1,4)
48.72	1.8690	13.1	(2,-1,-1,0)
48.72	1.8690	6.6	(1,1,-2,0)
52.28	1.7498	2.5	(2,-1,-1,2)
52.28	1.7498	1.2	(1,1,-2,2)
54.06	1.6963	6.3	(1,0,-1,5)
56.89	1.6186	4.0	(2,-2,0,0)
56.89	1.6186	8.1	(2,0,-2,0)
60.11	1.5393	1.7	(2,0,-2,2)
62.10	1.4946	10.7	(2,-1,-1,4)
62.10	1.4946	5.4	(1,1,-2,4)
68.90	1.3628	2.0	(2,-1,-1,5)
69.24	1.3570	3.8	(2,-2,0,4)
69.24	1.3570	7.6	(2,0,-2,4)
72.59	1.3023	1.5	(1,0,-1,7)
75.72	1.2561	1.5	(2,0,-2,5)

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Energy Properties

Formation Energy/atom

0.03419

eV/atom

Energy/atom

-4.46246

eV/atom

Energy above Hull

1.0737

eV/atom

Uncorrected Energy

-4.2265

eV/atom

Volume/atom

30.12

Å³

c/a Ratio

2.6639

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2014

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.026570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

2.2623

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.582%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6785

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.381

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.269

Family

Se-rich Multi-Component

Matrix Element

Se · 0.500

Related Tasks

Related computation task IDs (5)

aaadogdw aaadvefa aaadysoa aaaeqidn aaafbhox

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1179932

Reference Citation

The crystal structure and related material properties of NaCrSe2 were obtained from the Materials Project database (MP-ID: mp-1179932, 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_NaCrSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.73797088
_cell_length_b   3.73797088
_cell_length_c   9.95773200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001566
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCrSe2
_chemical_formula_sum   'Na1 Cr1 Se2'
_cell_volume   120.49327964
_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  0.00000000  0.00000000  0.50000000  1.0
  Cr  Cr1  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se2  1  0.00000000  0.00000000  0.23268100  1.0
  Se  Se3  1  0.00000000  0.00000000  0.76731900  1.0

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