Tm2Ni2PRh4

High-Entropy Materials HEA

MP-ID: mp-3246913 · Space group: Imm2 (#44)

Materials Project API

Basic Information

Formula

Tm2Ni2PRh4

MP-ID

mp-3246913

Elements

Sites

Density

10.9791

g/cm³

Volume

135.80

Å³

Cell a

5.7934

Cell b

5.7934

Cell c

5.6457

α Angle

60.84

β Angle

60.84

γ Angle

60.13

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
19.02	4.6659	2.6	(1,1,1)
19.02	4.6659	2.6	(0,0,1)
21.44	4.1439	8.3	(1,1,0)
21.96	4.0471	4.1	(1,0,1)
30.81	2.9022	7.9	(1,-1,0)
30.88	2.8953	9.9	(2,1,1)
30.88	2.8953	3.3	(1,0,-1)
31.70	2.8228	6.6	(1,1,2)
36.20	2.4814	2.5	(2,2,1)
36.46	2.4644	3.4	(2,0,1)
37.04	2.4273	1.2	(2,1,2)
37.85	2.3772	51.2	(0,2,0)
37.85	2.3772	51.2	(2,0,0)
38.59	2.3330	100.0	(2,2,2)
43.69	2.0719	39.0	(2,2,0)
44.79	2.0235	72.2	(2,0,2)
48.25	1.8860	2.3	(1,3,1)
48.25	1.8860	2.3	(3,1,1)
48.72	1.8692	1.2	(3,2,2)
49.42	1.8443	1.3	(3,2,1)
49.68	1.8352	1.1	(2,2,3)
50.17	1.8183	3.9	(3,1,2)
50.17	1.8183	1.3	(1,-1,-2)
54.41	1.6863	2.8	(3,1,0)

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Energy Properties

Formation Energy/atom

-0.85329

eV/atom

Energy/atom

-23.04801

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.0480

eV/atom

Volume/atom

15.09

Å³

c/a Ratio

0.9745

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

Rh · 0.444

Element Family

4d-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

4.0167

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.209%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4049

smaller = more stable mixing

VEC

9.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.789

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9183

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctdh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246913

Reference Citation

The crystal structure and related material properties of Tm2Ni2PRh4 were obtained from the Materials Project database (MP-ID: mp-3246913, 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_Tm2Ni2PRh4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79336300
_cell_length_b   5.79336353
_cell_length_c   5.64567119
_cell_angle_alpha   60.83978517
_cell_angle_beta   60.83978222
_cell_angle_gamma   60.12708685
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm2Ni2PRh4
_chemical_formula_sum   'Tm2 Ni2 P1 Rh4'
_cell_volume   135.79548253
_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  0.25443067  0.25443067  0.25219598  1.0
  Tm  Tm1  1  0.74556933  0.74556933  0.76105832  1.0
  Ni  Ni2  1  0.78542816  0.21457084  0.23555958  1.0
  Ni  Ni3  1  0.21457084  0.78542816  0.23555958  1.0
  P  P4  1  0.50000000  0.50000000  0.46927398  1.0
  Rh  Rh5  1  0.76700839  0.76700839  0.24228088  1.0
  Rh  Rh6  1  0.23299061  0.23299061  0.77629865  1.0
  Rh  Rh7  1  0.76184812  0.23815088  0.76388502  1.0
  Rh  Rh8  1  0.23815088  0.76184812  0.76388502  1.0

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