NaOsSe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631344 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

NaOsSe2

MP-ID

mp-631344

Elements

Sites

Density

8.4953

g/cm³

Volume

72.54

Å³

Cell a

4.6814

Cell b

4.6814

Cell c

4.6814

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

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 13)

2θ	d (Å)	I	hkl
23.27	3.8223	25.1	(1,1,1)
26.93	3.3102	24.2	(1,1,0)
38.46	2.3407	100.0	(2,1,1)
45.44	1.9962	13.4	(2,2,1)
47.58	1.9112	7.1	(2,2,2)
55.52	1.6551	17.1	(2,2,0)
61.00	1.5188	5.8	(3,2,2)
62.77	1.4804	9.6	(3,2,1)
69.56	1.3514	34.6	(3,3,2)
74.47	1.2741	4.4	(3,3,3)
82.40	1.1703	11.0	(4,2,2)
87.09	1.1191	4.6	(4,3,2)
88.64	1.1034	5.0	(4,3,3)

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Energy Properties

Formation Energy/atom

0.82018

eV/atom

Energy/atom

-20.47295

eV/atom

Energy above Hull

1.4536

eV/atom

Uncorrected Energy

-3.9298

eV/atom

Volume/atom

18.14

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1325

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001830

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

2.3980

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.074%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6665

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.204

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)

aaadmejp aaadwkfk aaadyocs aaaetfqw aaafxfeu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631344

Reference Citation

The crystal structure and related material properties of NaOsSe2 were obtained from the Materials Project database (MP-ID: mp-631344, 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_NaOsSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.68137640
_cell_length_b   4.68137640
_cell_length_c   4.68137640
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaOsSe2
_chemical_formula_sum   'Na1 Os1 Se2'
_cell_volume   72.54469971
_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  0.50000000  0.50000000  0.50000000  1.0
  Os  Os1  1  0.25000000  0.25000000  0.25000000  1.0
  Se  Se2  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se3  1  0.75000000  0.75000000  0.75000000  1.0

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