TmCdNi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1072553 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TmCdNi4

MP-ID

mp-1072553

Elements

Sites

Density

10.3535

g/cm³

Volume

82.78

Å³

Cell a

4.8919

Cell b

4.8919

Cell c

4.8919

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
22.26	3.9942	15.0	(1,1,1)
22.26	3.9942	7.5	(0,1,0)
22.26	3.9942	7.5	(1,0,0)
25.76	3.4591	8.2	(1,1,0)
36.74	2.4459	29.1	(1,1,2)
36.74	2.4459	58.1	(1,2,1)
36.74	2.4459	58.1	(1,0,-1)
36.74	2.4459	29.1	(1,-1,0)
43.38	2.0859	50.0	(1,2,2)
43.38	2.0859	25.0	(1,2,0)
43.38	2.0859	100.0	(0,1,2)
43.38	2.0859	50.0	(0,2,1)
43.38	2.0859	25.0	(2,1,0)
43.38	2.0859	50.0	(1,-1,-1)
45.41	1.9971	27.7	(2,2,2)
45.41	1.9971	13.8	(0,2,0)
45.41	1.9971	13.9	(2,0,0)
58.12	1.5871	1.4	(2,2,3)
58.12	1.5871	1.4	(2,3,2)
58.12	1.5871	1.4	(1,3,1)
58.12	1.5871	1.4	(1,0,-2)
58.12	1.5871	1.4	(2,0,-1)
66.17	1.4122	10.2	(2,3,3)
66.17	1.4122	5.1	(1,3,0)

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Energy Properties

Formation Energy/atom

-0.36383

eV/atom

Energy/atom

-5.12434

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.5410

eV/atom

Volume/atom

13.80

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7029

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.008490

μB/Å³

Elastic Properties

Elastic data not available

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

0.000

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

8.8808

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.341%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2432

smaller = more stable mixing

VEC

10.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.262

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.711

Family

Ni-based Alloy

Matrix Element

Ni · 0.667

Related Tasks

Related computation task IDs (5)

aaacjaso aaadssdo aaaelzzr aaaeunes aaafscnz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1072553

Reference Citation

The crystal structure and related material properties of TmCdNi4 were obtained from the Materials Project database (MP-ID: mp-1072553, 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…

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Raw CIF Data

# generated using pymatgen
data_TmCdNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89187651
_cell_length_b   4.89188584
_cell_length_c   4.89188728
_cell_angle_alpha   59.99999025
_cell_angle_beta   59.99992718
_cell_angle_gamma   59.99990776
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TmCdNi4
_chemical_formula_sum   'Tm1 Cd1 Ni4'
_cell_volume   82.77756918
_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  0.24999900  0.25000100  0.25000000  1.0
  Cd  Cd1  1  0.00000000  -0.00000000  0.00000000  1.0
  Ni  Ni2  1  0.62584589  0.62584489  0.12246534  1.0
  Ni  Ni3  1  0.62584589  0.12246534  0.62584489  1.0
  Ni  Ni4  1  0.12246534  0.62584489  0.62584489  1.0
  Ni  Ni5  1  0.62584589  0.62584489  0.62584489  1.0

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