Tb12CuNi4Bi

High-Entropy Materials HEA

MP-ID: mp-3292194 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Tb12CuNi4Bi

MP-ID

mp-3292194

Elements

Sites

Density

8.8150

g/cm³

Volume

454.82

Å³

Cell a

8.3964

Cell b

8.3964

Cell c

8.3964

α Angle

112.17

β Angle

108.99

γ Angle

107.29

Space Group

Immm

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
12.71	6.9664	1.4	(0,1,-1)
18.19	4.8764	1.1	(1,-1,1)
18.94	4.6850	1.7	(1,-1,-1)
22.41	3.9672	3.9	(1,-2,1)
22.88	3.8876	1.5	(1,0,-2)
26.12	3.4114	7.2	(0,2,0)
26.38	3.3784	1.6	(2,-2,0)
26.38	3.3784	1.6	(0,0,2)
28.41	3.1412	7.7	(1,2,-2)
28.54	3.1277	22.7	(1,2,-1)
28.89	3.0903	35.9	(1,-2,2)
29.07	3.0713	3.8	(2,-2,1)
29.99	2.9801	3.2	(1,-2,-1)
30.04	2.9745	37.2	(2,-2,-1)
32.02	2.7953	100.0	(3,-1,-1)
34.05	2.6327	1.7	(0,3,-2)
34.31	2.6137	16.3	(1,-3,2)
34.31	2.6137	49.0	(0,2,-3)
34.37	2.6091	65.0	(0,3,-1)
34.78	2.5796	5.0	(2,-3,1)
34.78	2.5796	15.1	(3,-2,0)
35.30	2.5428	19.1	(2,-3,0)
35.30	2.5428	19.1	(0,1,2)
36.09	2.4885	12.2	(2,2,-2)

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Energy Properties

Formation Energy/atom

-0.37175

eV/atom

Energy/atom

-27.70470

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.7047

eV/atom

Volume/atom

25.27

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0312

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000070

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Tb · 0.667

Element Family

Lanthanide

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9257

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6963

J/mol·K

Ω Parameter

35.0818

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.884%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3904

smaller = more stable mixing

VEC

9.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.346

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6678

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahficw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292194

Reference Citation

The crystal structure and related material properties of Tb12CuNi4Bi were obtained from the Materials Project database (MP-ID: mp-3292194, 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_Tb12CuNi4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39637669
_cell_length_b   8.39637771
_cell_length_c   8.39637673
_cell_angle_alpha   112.16835931
_cell_angle_beta   108.99049968
_cell_angle_gamma   107.29306204
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb12CuNi4Bi
_chemical_formula_sum   'Tb12 Cu1 Ni4 Bi1'
_cell_volume   454.81736569
_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  0.82302979  0.70373686  0.52676565  1.0
  Tb  Tb1  1  0.17697021  0.29626314  0.47323435  1.0
  Tb  Tb2  1  0.17697021  0.70373686  0.88070808  1.0
  Tb  Tb3  1  0.82302979  0.29626314  0.11929192  1.0
  Tb  Tb4  1  0.67742708  0.36906767  0.69163959  1.0
  Tb  Tb5  1  0.32257292  0.63093233  0.30836041  1.0
  Tb  Tb6  1  0.67742708  0.98578749  0.30836041  1.0
  Tb  Tb7  1  0.32257292  0.01421251  0.69163959  1.0
  Tb  Tb8  1  0.59318393  0.79164177  0.80154316  1.0
  Tb  Tb9  1  0.40681607  0.20835823  0.19845684  1.0
  Tb  Tb10  1  0.99009861  0.79164177  0.19845684  1.0
  Tb  Tb11  1  0.00990139  0.20835823  0.80154316  1.0
  Cu  Cu12  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni13  1  0.63454417  0.00000000  0.63454417  1.0
  Ni  Ni14  1  0.36545583  1.00000000  0.36545583  1.0
  Ni  Ni15  1  0.12610221  0.62610221  0.50000000  1.0
  Ni  Ni16  1  0.87389779  0.37389779  0.50000000  1.0
  Bi  Bi17  1  0.50000000  0.50000000  0.00000000  1.0

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