Ti(NbSe2)2

高熵材料 HEA 传统材料 TRA 弹性数据 ELA

MP-ID: mp-1025291 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ti(NbSe2)2

MP-ID

mp-1025291

Elements

Sites

Density

6.4455

g/cm³

Volume

141.57

Å³

Cell a

3.5061

Cell b

6.3906

Cell c

7.2031

α Angle

114.45

β Angle

104.09

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
14.02	6.3185	34.9	(0,0,1)
15.33	5.7796	1.6	(0,1,0)
15.76	5.6240	11.7	(0,1,-1)
24.92	3.5725	1.8	(0,1,1)
26.38	3.3785	4.5	(1,0,-1)
28.25	3.1593	1.0	(0,0,2)
29.05	3.0734	2.2	(1,1,-1)
30.94	2.8898	15.2	(0,2,0)
31.82	2.8120	48.0	(0,2,-2)
32.18	2.7817	100.0	(1,-1,-1)
32.61	2.7463	8.1	(1,1,-2)
33.25	2.6948	13.8	(1,0,-2)
37.84	2.3778	3.3	(0,1,2)
38.62	2.3313	5.8	(1,-2,0)
38.76	2.3233	13.0	(0,1,-3)
38.99	2.3103	15.3	(1,2,-2)
39.44	2.2850	17.4	(0,2,1)
40.62	2.2211	35.8	(1,-1,-2)
40.85	2.2088	12.6	(0,2,-3)
41.32	2.1852	56.0	(1,1,-3)
42.84	2.1111	2.2	(0,3,-1)
42.94	2.1062	5.3	(0,0,3)
43.34	2.0878	9.1	(0,3,-2)
43.47	2.0819	14.1	(1,-2,-1)

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Energy Properties

Formation Energy/atom

-1.21902

eV/atom

Energy/atom

-7.23070

eV/atom

Energy above Hull

0.0315

eV/atom

Uncorrected Energy

-6.9610

eV/atom

Volume/atom

20.22

Å³

c/a Ratio

2.0545

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0672

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007540

μB/Å³

Elastic Properties

K_VRH

82.772

GPa

G_VRH

49.134

GPa

Young's Modulus E

123.054

GPa

Poisson Ratio ν

0.252

Pugh Ratio K/G

1.685

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.348

Lame λ

50.016

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Se · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

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

32.7357

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.076%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4804

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.327

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadmrtg aaaeuoaw aaaeytzo aaaezvgn aaafbvsh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025291

Reference Citation

The crystal structure and related material properties of Ti(NbSe2)2 were obtained from the Materials Project database (MP-ID: mp-1025291, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ti(NbSe2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.50607400
_cell_length_b   6.39055139
_cell_length_c   7.20305294
_cell_angle_alpha   114.44817484
_cell_angle_beta   104.08577232
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(NbSe2)2
_chemical_formula_sum   'Ti1 Nb2 Se4'
_cell_volume   141.57118456
_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  0.00000000  0.00000000  0.00000000  1.0
  Nb  Nb1  1  0.74338900  0.67700100  0.48677800  1.0
  Nb  Nb2  1  0.25661100  0.32299900  0.51322200  1.0
  Se  Se3  1  0.10151000  0.44550400  0.20302000  1.0
  Se  Se4  1  0.89849000  0.55449600  0.79698000  1.0
  Se  Se5  1  0.36298200  0.02514400  0.72596400  1.0
  Se  Se6  1  0.63701800  0.97485600  0.27403600  1.0

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