TmSi2Ni

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025393 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TmSi2Ni

MP-ID

mp-1025393

Elements

Sites

Density

7.5325

g/cm³

Volume

125.13

Å³

Cell a

3.9212

Cell b

3.8968

Cell c

8.4203

α Angle

90.00

β Angle

103.46

γ Angle

90.00

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
21.71	4.0944	37.4	(0,0,2)
23.33	3.8134	23.3	(1,0,-1)
25.31	3.5187	32.5	(0,1,1)
28.02	3.1848	1.7	(1,0,-2)
31.70	2.8228	27.5	(0,1,2)
32.81	2.7296	5.5	(0,0,3)
32.86	2.7255	72.5	(1,1,-1)
35.72	2.5139	72.3	(1,0,-3)
36.43	2.4660	100.0	(1,1,-2)
40.34	2.2357	32.7	(0,1,3)
42.81	2.1124	10.0	(1,1,-3)
44.24	2.0472	1.3	(0,0,4)
46.31	1.9606	29.4	(2,0,-1)
46.61	1.9484	28.8	(0,2,0)
50.35	1.8123	21.7	(0,1,4)
51.15	1.7858	2.7	(1,1,-4)
51.69	1.7683	7.9	(2,0,-3)
51.98	1.7594	7.8	(0,2,2)
52.76	1.7351	5.8	(1,2,-1)
53.50	1.7127	9.2	(2,1,-2)
55.68	1.6507	22.2	(1,0,-5)
56.16	1.6378	2.5	(0,0,5)
57.21	1.6103	10.1	(2,1,-3)
57.91	1.5924	2.3	(2,0,-4)

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Energy Properties

Formation Energy/atom

-0.81345

eV/atom

Energy/atom

-6.09177

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0177

eV/atom

Volume/atom

15.64

Å³

c/a Ratio

2.1474

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

116.907

GPa

G_VRH

64.624

GPa

Young's Modulus E

163.707

GPa

Poisson Ratio ν

0.267

Pugh Ratio K/G

1.809

Vickers Hardness Est.

8.452

GPa

Ductility

Brittle

Anisotropy

0.351

Lame λ

73.824

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

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

0.7477

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.216%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2829

smaller = more stable mixing

VEC

7.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.469

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3510

Homogeneous Poisson ν

0.2670

Debye Temperature

524.2

Sound Velocity

3,258.2

m/s

Homogeneity

0.2670

Related Tasks

Related computation task IDs (5)

aaadmofm aaaemmwr aaaeujdu aaafadfx aaafjkiw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025393

Reference Citation

The crystal structure and related material properties of TmSi2Ni were obtained from the Materials Project database (MP-ID: mp-1025393, 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_TmSi2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.92117332
_cell_length_b   3.89683955
_cell_length_c   8.42027037
_cell_angle_alpha   90.00000000
_cell_angle_beta   103.46440861
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmSi2Ni
_chemical_formula_sum   'Tm2 Si4 Ni2'
_cell_volume   125.12693170
_cell_formula_units_Z   2
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
  Tm  Tm0  1  0.60569735  0.25000000  0.21139370  1.0
  Tm  Tm1  1  0.39430265  0.75000000  0.78860630  1.0
  Si  Si2  1  0.95977266  0.25000000  0.91954332  1.0
  Si  Si3  1  0.04022734  0.75000000  0.08045668  1.0
  Si  Si4  1  0.24997733  0.25000000  0.49995666  1.0
  Si  Si5  1  0.75002267  0.75000000  0.50004334  1.0
  Ni  Ni6  1  0.82374510  0.25000000  0.64748919  1.0
  Ni  Ni7  1  0.17625490  0.75000000  0.35251081  1.0

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