TbCdNi4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1077082 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

TbCdNi4

MP-ID

mp-1077082

Elements

Sites

Density

9.9206

g/cm³

Volume

84.71

Å³

Cell a

4.9297

Cell b

4.9297

Cell c

4.9297

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
22.08	4.0252	12.0	(0,1,0)
22.08	4.0251	12.0	(0,0,1)
22.08	4.0251	12.0	(1,0,0)
22.08	4.0250	12.0	(1,1,1)
25.55	3.4859	11.9	(1,1,0)
36.45	2.4649	56.6	(0,1,-1)
36.45	2.4649	56.6	(1,-1,0)
36.45	2.4649	56.6	(1,0,-1)
36.45	2.4648	56.6	(1,2,1)
36.45	2.4648	56.6	(1,1,2)
36.45	2.4648	56.6	(2,1,1)
43.03	2.1021	50.0	(1,-1,1)
43.03	2.1021	50.0	(1,1,-1)
43.03	2.1021	50.0	(1,-1,-1)
43.03	2.1021	50.0	(1,2,0)
43.03	2.1021	50.0	(0,2,1)
43.03	2.1021	50.0	(1,0,2)
43.03	2.1021	100.0	(2,0,1)
43.03	2.1021	50.0	(2,1,0)
43.03	2.1020	50.0	(1,2,2)
43.03	2.1020	50.0	(2,2,1)
43.03	2.1020	50.0	(2,1,2)
45.05	2.0126	28.7	(0,2,0)
45.05	2.0126	28.7	(0,0,2)

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Energy Properties

Formation Energy/atom

-0.34197

eV/atom

Energy/atom

-5.12837

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.8682

eV/atom

Volume/atom

14.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7340

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.008660

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

8.7008

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.341%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2966

smaller = more stable mixing

VEC

10.167

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)

aaadmpls aaadsmpr aaaekupv aaaeunzk aaafxhfy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1077082

Reference Citation

The crystal structure and related material properties of TbCdNi4 were obtained from the Materials Project database (MP-ID: mp-1077082, 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_TbCdNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.92966067
_cell_length_b   4.92967210
_cell_length_c   4.92966483
_cell_angle_alpha   60.00178978
_cell_angle_beta   60.00171538
_cell_angle_gamma   60.00176112
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbCdNi4
_chemical_formula_sum   'Tb1 Cd1 Ni4'
_cell_volume   84.71391210
_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
  Tb  Tb0  1  0.24999853  0.25000178  0.24999988  1.0
  Cd  Cd1  1  0.00000204  0.99999866  0.00000049  1.0
  Ni  Ni2  1  0.62607747  0.62607775  0.12176569  1.0
  Ni  Ni3  1  0.62607752  0.12176589  0.62607751  1.0
  Ni  Ni4  1  0.12176561  0.62607780  0.62607750  1.0
  Ni  Ni5  1  0.62607784  0.62607812  0.62607792  1.0

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