Tm12Ni4BiRu

High-Entropy Materials HEA

MP-ID: mp-3294685 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tm12Ni4BiRu

MP-ID

mp-3294685

Elements

Sites

Density

10.1268

g/cm³

Volume

421.75

Å³

Cell a

8.1873

Cell b

8.1874

Cell c

8.1874

α Angle

106.90

β Angle

109.86

γ Angle

111.69

Space Group

Immm

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
13.24	6.6895	1.2	(0,1,0)
13.24	6.6892	1.2	(1,0,-1)
18.20	4.8756	1.7	(1,-1,-1)
18.86	4.7044	4.9	(1,-1,1)
19.31	4.5969	3.6	(1,1,-1)
22.70	3.9166	1.2	(0,1,1)
22.70	3.9165	1.2	(1,0,-2)
22.70	3.9164	1.2	(1,-2,0)
22.71	3.9164	1.2	(2,-1,-1)
23.11	3.8482	2.4	(1,0,1)
23.11	3.8481	2.4	(0,1,-2)
23.11	3.8481	2.4	(2,-1,0)
23.11	3.8480	2.4	(1,-2,1)
26.65	3.3447	15.6	(0,2,0)
26.65	3.3446	15.6	(2,0,-2)
27.12	3.2879	3.1	(2,0,0)
27.12	3.2878	3.1	(0,2,-2)
29.07	3.0723	17.4	(1,-1,-2)
29.07	3.0722	17.4	(2,-2,-1)
29.14	3.0645	31.4	(1,-2,-1)
29.14	3.0645	31.4	(2,-1,-2)
29.93	2.9857	56.0	(1,-1,2)
29.93	2.9856	56.0	(2,-2,1)
30.11	2.9684	9.5	(2,-1,1)

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Energy Properties

Formation Energy/atom

-0.45021

eV/atom

Energy/atom

-31.18945

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.1895

eV/atom

Volume/atom

23.43

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0192

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tm · 0.667

Element Family

Lanthanide

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

15.5910

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.578%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3481

smaller = more stable mixing

VEC

11.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.874

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294685

Reference Citation

The crystal structure and related material properties of Tm12Ni4BiRu were obtained from the Materials Project database (MP-ID: mp-3294685, 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_Tm12Ni4BiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.18730080
_cell_length_b   8.18734529
_cell_length_c   8.18737368
_cell_angle_alpha   106.90346983
_cell_angle_beta   109.85703063
_cell_angle_gamma   111.68601482
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm12Ni4BiRu
_chemical_formula_sum   'Tm12 Ni4 Bi1 Ru1'
_cell_volume   421.74972716
_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
  Tm  Tm0  1  0.69352558  0.28707137  0.98060202  1.0
  Tm  Tm1  1  0.30647331  0.71288236  0.01935990  1.0
  Tm  Tm2  1  0.69350844  0.71289669  0.40641146  1.0
  Tm  Tm3  1  0.30648803  0.28713014  0.59362103  1.0
  Tm  Tm4  1  0.80928978  0.12847013  0.31920045  1.0
  Tm  Tm5  1  0.80927904  0.49009673  0.68080517  1.0
  Tm  Tm6  1  0.19071649  0.87154361  0.68080814  1.0
  Tm  Tm7  1  0.19073311  0.50991547  0.31919916  1.0
  Tm  Tm8  1  0.60512815  0.78410417  0.82103301  1.0
  Tm  Tm9  1  0.96307756  0.78408008  0.17897742  1.0
  Tm  Tm10  1  0.03691577  0.21589701  0.82103998  1.0
  Tm  Tm11  1  0.39489113  0.21589662  0.17898561  1.0
  Ni  Ni12  1  0.86180245  0.50001418  0.36176913  1.0
  Ni  Ni13  1  0.13816777  0.50003067  0.63815016  1.0
  Ni  Ni14  1  0.99993779  0.11906397  0.11900712  1.0
  Ni  Ni15  1  0.00005998  0.88093550  0.88101168  1.0
  Bi  Bi16  1  0.49999819  0.00000599  0.49999135  1.0
  Ru  Ru17  1  0.50000443  0.49996630  0.00002522  1.0

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