TbAlCuSi

High-Entropy Materials HEA

MP-ID: mp-3246646 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

TbAlCuSi

MP-ID

mp-3246646

Elements

Sites

Density

6.5445

g/cm³

Volume

140.84

Å³

Cell a

9.0037

Cell b

9.0037

Cell c

3.9744

α Angle

90.00

β Angle

90.00

γ Angle

154.08

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
10.08	8.7744	2.9	(1,-1,0)
20.24	4.3872	32.5	(2,-2,0)
22.59	3.9358	16.2	(1,0,0)
24.59	3.6203	18.1	(1,-1,1)
30.35	2.9455	34.7	(2,-2,1)
30.57	2.9248	6.8	(3,-3,0)
32.00	2.7966	57.3	(1,0,1)
33.84	2.6492	59.4	(3,-2,0)
35.20	2.5495	100.0	(2,-1,1)
38.21	2.3557	13.2	(3,-3,1)
40.94	2.2044	2.4	(3,-2,1)
40.94	2.2044	2.4	(2,-3,1)
42.44	2.1300	6.5	(4,-3,0)
44.89	2.0194	25.8	(1,1,0)
45.65	1.9872	24.6	(0,0,2)
47.33	1.9205	32.1	(4,-4,1)
48.49	1.8774	1.2	(4,-3,1)
49.70	1.8344	6.4	(3,-1,0)
50.41	1.8102	6.1	(2,-2,2)
51.52	1.7739	4.0	(1,0,2)
51.84	1.7636	5.2	(2,0,1)
52.09	1.7559	17.1	(5,-4,0)
52.12	1.7549	1.3	(5,-5,0)
55.15	1.6655	6.4	(3,-1,1)

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Energy Properties

Formation Energy/atom

-0.67618

eV/atom

Energy/atom

-15.07095

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.0710

eV/atom

Volume/atom

17.60

Å³

c/a Ratio

0.4414

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

Tb · 0.250

Element Family

Lanthanide

Solute Fraction

0.750

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3863

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.5257

J/mol·K

Ω Parameter

2.3082

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.504%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3268

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.000

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsta

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246646

Reference Citation

The crystal structure and related material properties of TbAlCuSi were obtained from the Materials Project database (MP-ID: mp-3246646, 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_TbAlCuSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.00373787
_cell_length_b   9.00373744
_cell_length_c   3.97436003
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   154.07908177
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbAlCuSi
_chemical_formula_sum   'Tb2 Al2 Cu2 Si2'
_cell_volume   140.83923711
_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  0.90154109  0.09845891  0.75000000  1.0
  Tb  Tb1  1  0.09845891  0.90154109  0.25000000  1.0
  Al  Al2  1  0.24983371  0.75016629  0.75000000  1.0
  Al  Al3  1  0.75016629  0.24983371  0.25000000  1.0
  Cu  Cu4  1  0.66662642  0.33337358  0.75000000  1.0
  Cu  Cu5  1  0.33337358  0.66662642  0.25000000  1.0
  Si  Si6  1  0.53707720  0.46292280  0.75000000  1.0
  Si  Si7  1  0.46292280  0.53707720  0.25000000  1.0

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