Tb2Cu3Ni4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292499 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Tb2Cu3Ni4

MP-ID

mp-3292499

Elements

Sites

Density

9.6147

g/cm³

Volume

256.74

Å³

Cell a

4.9571

Cell b

4.9704

Cell c

12.3550

α Angle

78.52

β Angle

78.43

γ Angle

60.09

Space Group

Point Group

Crystal System

Monoclinic

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
7.35	12.0214	2.4	(0,0,1)
14.74	6.0107	4.1	(0,0,2)
20.76	4.2789	5.2	(0,1,0)
20.82	4.2661	9.7	(1,1,1)
22.18	4.0071	8.6	(0,0,3)
22.94	3.8772	1.9	(1,1,2)
26.95	3.3085	2.1	(0,1,-2)
27.04	3.2981	3.7	(1,1,3)
28.69	3.1119	1.6	(1,0,3)
28.69	3.1113	1.2	(0,1,3)
29.73	3.0054	13.0	(0,0,4)
32.34	2.7683	41.0	(0,1,-3)
32.43	2.7609	76.8	(1,1,4)
34.39	2.6078	64.5	(1,0,4)
34.41	2.6064	33.6	(0,1,4)
36.14	2.4852	100.0	(1,2,1)
36.24	2.4785	48.6	(2,1,1)
38.65	2.3295	1.5	(1,1,5)
39.20	2.2981	1.2	(1,2,-1)
39.32	2.2914	1.4	(2,1,3)
40.82	2.2104	8.6	(1,0,5)
40.85	2.2089	4.4	(0,1,5)
42.02	2.1500	33.2	(0,2,1)
42.13	2.1447	69.9	(2,2,1)

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Energy Properties

Formation Energy/atom

-0.31853

eV/atom

Energy/atom

-16.19855

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1986

eV/atom

Volume/atom

14.26

Å³

c/a Ratio

2.4924

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ni · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

5.8890

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.047%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3350

smaller = more stable mixing

VEC

10.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.370

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.615

Family

Ni-rich Multi-Component

Matrix Element

Ni · 0.444

Related Tasks

Related computation task IDs (1)

aaahfiop

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292499

Reference Citation

The crystal structure and related material properties of Tb2Cu3Ni4 were obtained from the Materials Project database (MP-ID: mp-3292499, 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_Tb2Cu3Ni4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.95707614
_cell_length_b   4.97036267
_cell_length_c   12.35503985
_cell_angle_alpha   78.52197197
_cell_angle_beta   78.42739207
_cell_angle_gamma   60.08838671
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb2Cu3Ni4
_chemical_formula_sum   'Tb4 Cu6 Ni8'
_cell_volume   256.73552643
_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  0.95300360  0.95325695  0.14073384  1.0
  Tb  Tb1  1  0.04978825  0.04953994  0.85088455  1.0
  Tb  Tb2  1  0.84955783  0.85231462  0.44857072  1.0
  Tb  Tb3  1  0.14582871  0.14347022  0.56487335  1.0
  Cu  Cu4  1  0.72229701  0.72158865  0.83381633  1.0
  Cu  Cu5  1  0.28125242  0.27337055  0.16412660  1.0
  Cu  Cu6  1  0.60867767  0.61895463  0.16369103  1.0
  Cu  Cu7  1  0.38826219  0.38958299  0.83389264  1.0
  Cu  Cu8  1  0.38977269  0.39043327  0.32937809  1.0
  Cu  Cu9  1  0.89041696  0.39043327  0.32937809  1.0
  Ni  Ni10  1  0.49886453  0.49974919  0.50252174  1.0
  Ni  Ni11  1  0.00011575  0.50015435  0.99931703  1.0
  Ni  Ni12  1  0.50060710  0.00044617  0.99833962  1.0
  Ni  Ni13  1  0.50041287  0.50015435  0.99931703  1.0
  Ni  Ni14  1  0.38854677  0.89034760  0.33255985  1.0
  Ni  Ni15  1  0.61119112  0.60918923  0.66955804  1.0
  Ni  Ni16  1  0.11006062  0.60918923  0.66955804  1.0
  Ni  Ni17  1  0.61134391  0.10782377  0.66948642  1.0

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