TbAl3CdNi

High-Entropy Materials HEA

MP-ID: mp-3247116 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbAl3CdNi

MP-ID

mp-3247116

Elements

Sites

Density

6.4355

g/cm³

Volume

212.09

Å³

Cell a

8.1160

Cell b

8.1160

Cell c

6.5619

α Angle

90.00

β Angle

90.00

γ Angle

150.62

Space Group

Cmcm

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
11.27	7.8506	3.4	(1,-1,0)
17.62	5.0348	37.0	(1,-1,1)
26.18	3.4044	6.9	(1,0,1)
26.46	3.3686	1.8	(2,-2,1)
27.18	3.2810	5.5	(0,0,2)
27.57	3.2358	25.9	(2,-1,0)
27.57	3.2358	25.9	(1,-2,0)
29.51	3.0272	17.7	(1,-1,2)
30.81	2.9021	17.9	(2,-1,1)
30.81	2.9021	17.9	(1,-2,1)
34.27	2.6169	2.1	(3,-3,0)
35.45	2.5322	100.0	(1,0,2)
35.67	2.5174	35.2	(2,-2,2)
35.97	2.4968	41.6	(3,-2,0)
36.98	2.4307	30.4	(3,-3,1)
38.58	2.3336	31.9	(3,-2,1)
39.10	2.3039	3.5	(2,-1,2)
42.92	2.1071	8.2	(1,-1,3)
43.99	2.0585	31.0	(1,1,0)
44.27	2.0458	15.6	(3,-3,2)
45.66	1.9869	2.5	(3,-2,2)
46.26	1.9627	7.6	(4,-4,0)
47.73	1.9054	6.1	(2,0,1)
48.24	1.8865	2.2	(4,-3,1)

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Energy Properties

Formation Energy/atom

-0.56752

eV/atom

Energy/atom

-14.48576

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.4858

eV/atom

Volume/atom

17.67

Å³

c/a Ratio

0.8085

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

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

1.1356

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.335%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2428

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.236

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctlc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247116

Reference Citation

The crystal structure and related material properties of TbAl3CdNi were obtained from the Materials Project database (MP-ID: mp-3247116, 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_TbAl3CdNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.11602113
_cell_length_b   8.11602073
_cell_length_c   6.56191665
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   150.61509165
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbAl3CdNi
_chemical_formula_sum   'Tb2 Al6 Cd2 Ni2'
_cell_volume   212.08517049
_cell_formula_units_Z   2
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  0.87609748  0.12390252  0.25000000  1.0
  Tb  Tb1  1  0.12390252  0.87609748  0.75000000  1.0
  Al  Al2  1  0.30889741  0.69110259  0.55292408  1.0
  Al  Al3  1  0.69110259  0.30889741  0.44707592  1.0
  Al  Al4  1  0.69110259  0.30889741  0.05292408  1.0
  Al  Al5  1  0.30889741  0.69110259  0.94707592  1.0
  Al  Al6  1  0.92123565  0.07876435  0.75000000  1.0
  Al  Al7  1  0.07876435  0.92123565  0.25000000  1.0
  Cd  Cd8  1  0.50000000  0.50000000  0.00000000  1.0
  Cd  Cd9  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni10  1  0.22523429  0.77476571  0.25000000  1.0
  Ni  Ni11  1  0.77476571  0.22523429  0.75000000  1.0

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