TbSiNi4

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1070859 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

TbSiNi4

MP-ID

mp-1070859

Elements

Sites

Density

8.7823

g/cm³

Volume

79.75

Å³

Cell a

4.7704

Cell b

4.7704

Cell c

3.9134

α Angle

90.00

β Angle

90.00

γ Angle

116.42

Space Group

Cmmm

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
20.79	4.2719	11.1	(1,0,-1,0)
22.72	3.9134	24.3	(0,0,0,1)
30.99	2.8856	36.6	(1,0,-1,1)
31.78	2.8159	54.6	(1,-1,0,1)
35.73	2.5129	16.4	(1,1,-2,0)
37.79	2.3807	54.0	(2,-1,-1,0)
42.31	2.1360	40.4	(2,0,-2,0)
42.76	2.1145	86.4	(1,1,-2,1)
44.55	2.0339	100.0	(2,-1,-1,1)
44.70	2.0274	13.3	(2,-2,0,0)
46.41	1.9567	44.3	(0,0,0,2)
48.56	1.8749	2.0	(2,0,-2,1)
50.71	1.8002	2.3	(2,-2,0,1)
51.36	1.7790	2.5	(1,0,-1,2)
59.91	1.5439	7.3	(1,1,-2,2)
59.93	1.5435	1.9	(3,-2,-1,0)
61.26	1.5130	5.5	(2,1,-3,1)
61.33	1.5116	25.2	(2,-1,-1,2)
63.58	1.4634	10.5	(3,-1,-2,1)
64.60	1.4428	22.4	(2,0,-2,2)
64.95	1.4359	7.6	(3,-2,-1,1)
65.56	1.4240	10.2	(3,0,-3,0)
66.40	1.4079	8.0	(2,-2,0,2)
69.55	1.3516	2.2	(3,-3,0,0)

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Energy Properties

Formation Energy/atom

-0.60767

eV/atom

Energy/atom

-6.13829

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2549

eV/atom

Volume/atom

13.29

Å³

c/a Ratio

0.8204

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

151.371

GPa

G_VRH

72.048

GPa

Young's Modulus E

186.547

GPa

Poisson Ratio ν

0.295

Pugh Ratio K/G

2.101

Vickers Hardness Est.

7.245

GPa

Ductility

Brittle

Anisotropy

0.146

Lame λ

103.339

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.6916

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.996%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3011

smaller = more stable mixing

VEC

8.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.751

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1460

Homogeneous Poisson ν

0.2950

Debye Temperature

470.3

Sound Velocity

3,197.1

m/s

Homogeneity

0.2950

Related Tasks

Related computation task IDs (5)

aaaciygt aaadqxls aaaelyqq aaaeuokg aaafsbfc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1070859

Reference Citation

The crystal structure and related material properties of TbSiNi4 were obtained from the Materials Project database (MP-ID: mp-1070859, 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_TbSiNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77035019
_cell_length_b   4.77035019
_cell_length_c   3.91340464
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   116.42473443
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbSiNi4
_chemical_formula_sum   'Tb1 Si1 Ni4'
_cell_volume   79.74995332
_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
  Tb  Tb0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Si  Si1  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni2  1  0.34109073  0.65890927  0.00000000  1.0
  Ni  Ni3  1  0.65890927  0.34109073  -0.00000000  1.0
  Ni  Ni4  1  0.50000000  -0.00000000  0.50000000  1.0
  Ni  Ni5  1  0.00000000  0.50000000  0.50000000  1.0

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