Tm2Ni4BRh2

High-Entropy Materials HEA

MP-ID: mp-3246442 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Tm2Ni4BRh2

MP-ID

mp-3246442

Elements

Sites

Density

10.9169

g/cm³

Volume

120.05

Å³

Cell a

5.5225

Cell b

5.5225

Cell c

5.5304

α Angle

59.95

β Angle

59.95

γ Angle

61.00

Space Group

Imm2

Point Group

mm2

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
19.73	4.5006	6.4	(0,0,1)
22.58	3.9370	25.0	(1,0,1)
22.97	3.8722	4.0	(1,1,0)
31.93	2.8030	2.6	(1,-1,0)
32.38	2.7652	2.4	(1,1,2)
32.43	2.7607	25.1	(1,0,-1)
37.81	2.3793	2.6	(1,-1,1)
38.48	2.3392	1.2	(1,1,-1)
39.70	2.2706	100.0	(2,0,0)
40.07	2.2503	97.7	(0,0,2)
46.11	1.9685	66.9	(2,0,2)
46.93	1.9361	31.9	(2,2,0)
50.84	1.7960	1.5	(2,0,-1)
51.63	1.7703	3.2	(2,-1,1)
52.12	1.7548	2.3	(1,-1,2)
52.24	1.7512	3.1	(2,1,3)
52.68	1.7374	5.9	(2,1,-1)
57.22	1.6101	5.1	(2,-1,-1)
57.78	1.5956	4.9	(1,0,3)
66.74	1.4015	10.6	(2,-2,0)
67.78	1.3826	10.1	(2,2,4)
67.90	1.3804	40.4	(2,0,-2)
71.95	1.3124	1.1	(3,0,3)
72.32	1.3065	2.5	(3,0,-1)

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Energy Properties

Formation Energy/atom

-0.63533

eV/atom

Energy/atom

-19.94509

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.9451

eV/atom

Volume/atom

13.34

Å³

c/a Ratio

1.0014

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Ni · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2730

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5840

J/mol·K

Ω Parameter

1.2489

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.808%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3558

smaller = more stable mixing

VEC

9.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-16.357

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsle

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246442

Reference Citation

The crystal structure and related material properties of Tm2Ni4BRh2 were obtained from the Materials Project database (MP-ID: mp-3246442, 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_Tm2Ni4BRh2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52244755
_cell_length_b   5.52244765
_cell_length_c   5.53038078
_cell_angle_alpha   59.95246880
_cell_angle_beta   59.95246820
_cell_angle_gamma   61.00381622
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Ni4BRh2
_chemical_formula_sum   'Tm2 Ni4 B1 Rh2'
_cell_volume   120.05292186
_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  0.25123855  0.25123855  0.25259037  1.0
  Tm  Tm1  1  0.74876145  0.74876145  0.75506647  1.0
  Ni  Ni2  1  0.76491048  0.23508852  0.24194254  1.0
  Ni  Ni3  1  0.23508852  0.76491048  0.24194254  1.0
  Ni  Ni4  1  0.75844173  0.75844173  0.24675699  1.0
  Ni  Ni5  1  0.24155727  0.24155727  0.76364044  1.0
  B  B6  1  0.50000000  0.50000000  0.48142827  1.0
  Rh  Rh7  1  0.75597617  0.24402283  0.75831419  1.0
  Rh  Rh8  1  0.24402283  0.75597617  0.75831419  1.0

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