TbMgNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077298 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbMgNi

MP-ID

mp-1077298

Elements

Sites

Density

6.3364

g/cm³

Volume

126.80

Å³

Cell a

9.0479

Cell b

9.0479

Cell c

3.9468

α Angle

90.00

β Angle

90.00

γ Angle

156.89

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

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
9.98	8.8645	100.0	(1,-1,0)
20.03	4.4323	4.1	(2,-2,0)
24.69	3.6056	19.0	(1,-1,1)
25.08	3.5508	8.7	(1,0,0)
28.90	3.0895	2.0	(2,-1,0)
30.25	2.9548	15.8	(3,-3,0)
30.32	2.9476	12.2	(2,-2,1)
33.96	2.6397	30.4	(1,0,1)
35.42	2.5345	30.7	(3,-2,0)
36.95	2.4328	55.5	(2,-1,1)
38.04	2.3654	9.0	(3,-3,1)
40.71	2.2161	3.4	(4,-4,0)
42.38	2.1327	18.1	(3,-2,1)
43.60	2.0760	3.4	(4,-3,0)
45.99	1.9734	13.1	(0,0,2)
47.03	1.9324	13.6	(4,-4,1)
47.18	1.9262	4.5	(1,-1,2)
50.36	1.8121	10.0	(1,1,0)
51.47	1.7754	3.5	(2,0,0)
52.90	1.7308	1.1	(5,-4,0)
53.09	1.7249	2.5	(1,0,2)
56.04	1.6411	5.6	(3,-3,2)
56.87	1.6191	4.1	(2,0,1)
56.94	1.6172	5.3	(5,-5,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.29932

eV/atom

Energy/atom

-4.31548

eV/atom

Energy above Hull

0.0095

eV/atom

Uncorrected Energy

-16.0982

eV/atom

Volume/atom

21.13

Å³

c/a Ratio

0.4362

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

1.4660

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.988%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3432

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.889

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.423

Family

Tb-rich Multi-Component

Matrix Element

Tb · 0.333

Related Tasks

Related computation task IDs (2)

aaadsmgz aaaellmb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077298

Reference Citation

The crystal structure and related material properties of TbMgNi were obtained from the Materials Project database (MP-ID: mp-1077298, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_TbMgNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.04785653
_cell_length_b   9.04785653
_cell_length_c   3.94678720
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   156.89314931
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbMgNi
_chemical_formula_sum   'Tb2 Mg2 Ni2'
_cell_volume   126.79911994
_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
  Tb  Tb0  1  0.58675992  0.41324008  0.75000000  1.0
  Tb  Tb1  1  0.41324008  0.58675992  0.25000000  1.0
  Mg  Mg2  1  0.79623222  0.20376778  0.75000000  1.0
  Mg  Mg3  1  0.20376778  0.79623222  0.25000000  1.0
  Ni  Ni4  1  0.95787548  0.04212452  0.75000000  1.0
  Ni  Ni5  1  0.04212452  0.95787548  0.25000000  1.0

Get direct link