TbCd2Ga2Ni

高熵材料 HEA

MP-ID: mp-3251104 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbCd2Ga2Ni

MP-ID

mp-3251104

Elements

Sites

Density

8.7070

g/cm³

Volume

221.95

Å³

Cell a

8.4360

Cell b

8.4360

Cell c

6.6507

α Angle

90.00

β Angle

90.00

γ Angle

152.04

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
22.48	3.9559	2.7	(1,0,0)
25.55	3.4858	2.5	(2,-2,1)
26.21	3.3999	3.0	(1,0,1)
26.81	3.3254	4.3	(0,0,2)
27.31	3.2660	4.1	(1,-2,0)
27.31	3.2660	4.1	(2,-1,0)
32.82	2.7287	1.5	(3,-3,0)
34.76	2.5809	23.9	(2,-2,2)
35.15	2.5529	26.7	(2,-3,0)
35.15	2.5529	26.7	(3,-2,0)
35.26	2.5455	100.0	(1,0,2)
35.56	2.5245	26.4	(3,-3,1)
37.74	2.3833	23.6	(2,-3,1)
37.74	2.3833	23.6	(3,-2,1)
38.64	2.3301	7.2	(2,-1,2)
42.23	2.1398	3.9	(1,-1,3)
42.87	2.1094	19.1	(3,-3,2)
44.45	2.0383	33.2	(1,1,0)
44.75	2.0250	1.6	(2,-3,2)
44.75	2.0250	1.6	(3,-2,2)
46.42	1.9560	4.7	(4,-4,1)
46.59	1.9493	8.4	(2,-2,3)
46.99	1.9339	4.1	(1,0,3)
49.71	1.8343	2.7	(2,-1,3)

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Energy Properties

Formation Energy/atom

-0.49071

eV/atom

Energy/atom

-18.20799

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.2080

eV/atom

Volume/atom

18.50

Å³

c/a Ratio

0.7884

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

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cd · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

1.0427

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.294%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2654

smaller = more stable mixing

VEC

8.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.103

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczim

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251104

Reference Citation

The crystal structure and related material properties of TbCd2Ga2Ni were obtained from the Materials Project database (MP-ID: mp-3251104, 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_TbCd2Ga2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43601908
_cell_length_b   8.43601984
_cell_length_c   6.65073294
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   152.03544463
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbCd2Ga2Ni
_chemical_formula_sum   'Tb2 Cd4 Ga4 Ni2'
_cell_volume   221.94649007
_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  0.36888405  0.63111595  0.75000000  1.0
  Tb  Tb1  1  0.63111595  0.36888405  0.25000000  1.0
  Cd  Cd2  1  0.00000000  0.00000000  0.00000000  1.0
  Cd  Cd3  1  0.00000000  0.00000000  0.50000000  1.0
  Cd  Cd4  1  0.57380923  0.42619077  0.75000000  1.0
  Cd  Cd5  1  0.42619077  0.57380923  0.25000000  1.0
  Ga  Ga6  1  0.19075449  0.80924551  0.94614286  1.0
  Ga  Ga7  1  0.80924551  0.19075449  0.05385714  1.0
  Ga  Ga8  1  0.19075449  0.80924551  0.55385714  1.0
  Ga  Ga9  1  0.80924551  0.19075449  0.44614286  1.0
  Ni  Ni10  1  0.73094210  0.26905790  0.75000000  1.0
  Ni  Ni11  1  0.26905790  0.73094210  0.25000000  1.0

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