TbYCdNi2

高熵材料 HEA

MP-ID: mp-3251296 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

TbYCdNi2

MP-ID

mp-3251296

Elements

Sites

Density

7.8248

g/cm³

Volume

101.36

Å³

Cell a

7.3655

Cell b

7.3655

Cell c

3.6673

α Angle

90.00

β Angle

90.00

γ Angle

149.37

Space Group

Amm2

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
12.46	7.1040	14.0	(1,-1,0)
23.71	3.7526	3.2	(1,0,0)
25.07	3.5520	3.5	(2,-2,0)
27.37	3.2587	5.6	(1,-1,1)
29.72	3.0063	36.0	(2,-1,0)
34.19	2.6228	100.0	(1,0,1)
35.17	2.5514	70.3	(2,-2,1)
38.00	2.3680	13.7	(3,-3,0)
38.73	2.3249	29.1	(2,-1,1)
39.26	2.2947	39.1	(3,-2,0)
46.69	1.9454	24.4	(1,1,0)
46.69	1.9453	11.2	(3,-2,1)
49.72	1.8336	20.2	(0,0,2)
50.73	1.7996	8.8	(4,-3,0)
51.45	1.7760	3.6	(4,-4,0)
54.97	1.6704	1.7	(2,0,1)
57.00	1.6155	13.9	(4,-3,1)
57.67	1.5984	3.8	(4,-4,1)
59.01	1.5654	10.3	(2,-1,2)
59.78	1.5470	29.2	(3,-1,1)
61.71	1.5032	6.4	(4,-2,0)
63.61	1.4628	2.1	(5,-4,0)
64.25	1.4498	5.6	(3,-3,2)
65.12	1.4325	16.5	(3,-2,2)

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Energy Properties

Formation Energy/atom

-0.43023

eV/atom

Energy/atom

-19.55192

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.5519

eV/atom

Volume/atom

20.27

Å³

c/a Ratio

0.4979

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

Ni · 0.400

Element Family

3d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

1.3038

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.901%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3432

smaller = more stable mixing

VEC

8.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.706

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahczpw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3251296

Reference Citation

The crystal structure and related material properties of TbYCdNi2 were obtained from the Materials Project database (MP-ID: mp-3251296, 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_TbYCdNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36549564
_cell_length_b   7.36549591
_cell_length_c   3.66725061
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   149.37096832
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbYCdNi2
_chemical_formula_sum   'Tb1 Y1 Cd1 Ni2'
_cell_volume   101.36068966
_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  0.36154363  0.63845637  0.50000000  1.0
  Y  Y1  1  0.63722535  0.36277465  0.50000000  1.0
  Cd  Cd2  1  0.00003576  0.99996424  0.00000000  1.0
  Ni  Ni3  1  0.79969219  0.20030781  0.00000000  1.0
  Ni  Ni4  1  0.20150308  0.79849692  0.00000000  1.0

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