Nb2CrSe4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7443 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Nb2CrSe4

MP-ID

mp-7443

Elements

Sites

Density

6.5871

g/cm³

Volume

139.57

Å³

Cell a

3.5351

Cell b

6.3895

Cell c

7.0825

α Angle

114.85

β Angle

104.45

γ Angle

90.00

Space Group

C2/m

Point Group

2/m

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
14.33	6.1790	28.2	(0,0,1)
15.85	5.5929	13.4	(0,1,-1)
25.31	3.5187	2.0	(0,1,1)
26.22	3.3988	5.6	(1,0,0)
27.95	3.1928	1.8	(0,2,-1)
28.87	3.0928	2.7	(1,-1,0)
31.07	2.8783	16.0	(0,2,0)
32.00	2.7965	48.9	(0,2,-2)
32.14	2.7848	100.0	(1,1,0)
32.60	2.7469	8.4	(1,-1,1)
33.40	2.6827	15.5	(1,0,1)
38.50	2.3384	5.3	(1,2,-1)
38.59	2.3329	3.0	(0,1,2)
38.89	2.3158	16.3	(1,-2,1)
39.56	2.2780	12.8	(0,1,-3)
39.88	2.2605	18.5	(0,2,1)
40.93	2.2047	36.4	(1,1,1)
41.38	2.1820	11.9	(0,2,-3)
41.67	2.1673	60.6	(1,-1,2)
42.86	2.1102	1.8	(0,3,-1)
43.39	2.0853	9.2	(0,3,-2)
43.56	2.0776	14.9	(1,2,0)
43.96	2.0597	5.3	(0,0,3)
44.61	2.0310	7.2	(1,-2,2)

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Energy Properties

Formation Energy/atom

-1.00466

eV/atom

Energy/atom

-7.26741

eV/atom

Energy above Hull

0.0533

eV/atom

Uncorrected Energy

-6.9977

eV/atom

Volume/atom

19.94

Å³

c/a Ratio

2.0035

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1589

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022630

μB/Å³

Elastic Properties

K_VRH

75.556

GPa

G_VRH

46.361

GPa

Young's Modulus E

115.466

GPa

Poisson Ratio ν

0.245

Pugh Ratio K/G

1.630

Vickers Hardness Est.

7.655

GPa

Ductility

Ductile

Anisotropy

0.318

Lame λ

44.649

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

9.5904

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.788%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4606

smaller = more stable mixing

VEC

4.571

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.143

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.527

Family

Se-rich Multi-Component

Matrix Element

Se · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3180

Homogeneous Poisson ν

0.2450

Debye Temperature

428.2

Sound Velocity

2,943.7

m/s

Homogeneity

0.2450

Related Tasks

Related computation task IDs (5)

aaadmihe aaaeujdt aaaezrri aaaezzps aaafdjjx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7443

Reference Citation

The crystal structure and related material properties of Nb2CrSe4 were obtained from the Materials Project database (MP-ID: mp-7443, 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_Nb2CrSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53510600
_cell_length_b   6.38954207
_cell_length_c   7.08250136
_cell_angle_alpha   114.84815784
_cell_angle_beta   104.45184403
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CrSe4
_chemical_formula_sum   'Nb2 Cr1 Se4'
_cell_volume   139.56933439
_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
  Nb  Nb0  1  0.25669100  0.32103900  0.51338200  1.0
  Nb  Nb1  1  0.74330900  0.67896100  0.48661800  1.0
  Cr  Cr2  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se3  1  0.89969000  0.55449000  0.79938000  1.0
  Se  Se4  1  0.36429000  0.02363600  0.72858000  1.0
  Se  Se5  1  0.10031000  0.44551000  0.20062000  1.0
  Se  Se6  1  0.63571000  0.97636400  0.27142000  1.0

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