TiNb2CrSe10

High-Entropy Materials HEA

MP-ID: mp-3296567 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

TiNb2CrSe10

MP-ID

mp-3296567

Elements

Sites

Density

5.5088

g/cm³

Volume

324.13

Å³

Cell a

3.5660

Cell b

9.4777

Cell c

10.5494

α Angle

65.38

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

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
9.22	9.5903	8.7	(0,0,1)
10.27	8.6160	20.9	(0,1,0)
10.56	8.3743	17.3	(0,1,1)
16.45	5.3895	27.4	(0,1,-1)
17.01	5.2133	10.9	(0,1,2)
18.74	4.7358	3.6	(0,2,1)
20.62	4.3080	2.0	(0,2,0)
24.73	3.6007	1.3	(0,1,-2)
25.36	3.5121	2.5	(0,1,3)
25.97	3.4315	1.5	(0,2,-1)
27.18	3.2809	3.6	(1,1,1)
28.49	3.1333	2.7	(0,3,1)
28.82	3.0975	8.4	(0,3,2)
30.37	2.9433	1.3	(1,1,2)
31.26	2.8615	4.4	(1,0,2)
31.40	2.8487	100.0	(1,2,1)
32.06	2.7914	5.2	(0,3,3)
32.99	2.7149	2.6	(1,2,2)
33.25	2.6948	9.7	(0,2,-2)
33.72	2.6577	7.1	(0,1,-3)
34.40	2.6073	33.6	(0,1,4)
35.43	2.5337	1.6	(1,1,-2)
36.20	2.4818	3.5	(0,3,-1)
36.33	2.4726	4.0	(1,2,-1)

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Energy Properties

Formation Energy/atom

-0.87467

eV/atom

Energy/atom

-16.63145

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6315

eV/atom

Volume/atom

23.15

Å³

c/a Ratio

2.9583

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0201

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.714

Element Family

Metalloid-Nonmetal

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8953

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4438

J/mol·K

Ω Parameter

22.3154

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.445%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4298

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.347

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6458

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfopb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296567

Reference Citation

The crystal structure and related material properties of TiNb2CrSe10 were obtained from the Materials Project database (MP-ID: mp-3296567, 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_TiNb2CrSe10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.56599946
_cell_length_b   9.47765674
_cell_length_c   10.54943322
_cell_angle_alpha   65.37875215
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNb2CrSe10
_chemical_formula_sum   'Ti1 Nb2 Cr1 Se10'
_cell_volume   324.12630369
_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
  Ti  Ti0  1  0.25000000  0.43557140  0.90823583  1.0
  Nb  Nb1  1  0.75000000  0.27868867  0.63160342  1.0
  Nb  Nb2  1  0.25000000  0.72160281  0.36317444  1.0
  Cr  Cr3  1  0.75000000  0.56677132  0.10892143  1.0
  Se  Se4  1  0.75000000  0.51402363  0.36427960  1.0
  Se  Se5  1  0.25000000  0.35537235  0.15659910  1.0
  Se  Se6  1  0.25000000  0.48682350  0.63068246  1.0
  Se  Se7  1  0.75000000  0.82958732  0.49163220  1.0
  Se  Se8  1  0.25000000  0.16795877  0.50511536  1.0
  Se  Se9  1  0.25000000  0.04783375  0.74778917  1.0
  Se  Se10  1  0.25000000  0.76006984  0.09016905  1.0
  Se  Se11  1  0.75000000  0.95203945  0.24875859  1.0
  Se  Se12  1  0.75000000  0.24030224  0.90447204  1.0
  Se  Se13  1  0.75000000  0.64335494  0.84856831  1.0

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