Basic Information
Formula
Tb3AlC
MP-ID
mp-10041
Elements
3
Sites
5
Density
5.5180
g/cm³
Volume
155.21
ų
Cell a
5.3741
Å
Cell b
5.3741
Å
Cell c
5.3741
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 21)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 16.50 | 5.3741 | 41.1 | (1,0,0) |
| 23.41 | 3.8001 | 16.5 | (1,1,0) |
| 28.77 | 3.1027 | 100.0 | (1,1,1) |
| 33.35 | 2.6871 | 63.8 | (2,0,0) |
| 37.42 | 2.4034 | 21.8 | (2,1,0) |
| 41.14 | 2.1940 | 8.1 | (2,1,1) |
| 47.88 | 1.9000 | 46.1 | (2,2,0) |
| 50.98 | 1.7914 | 11.4 | (3,0,0) |
| 53.95 | 1.6994 | 3.8 | (3,1,0) |
| 56.82 | 1.6204 | 44.3 | (3,1,1) |
| 59.59 | 1.5514 | 15.9 | (2,2,2) |
| 62.29 | 1.4905 | 5.0 | (3,2,0) |
| 64.92 | 1.4363 | 4.4 | (3,2,1) |
| 70.03 | 1.3435 | 7.4 | (4,0,0) |
| 72.52 | 1.3034 | 6.5 | (3,2,2) |
| 74.98 | 1.2667 | 2.2 | (3,3,0) |
| 77.41 | 1.2329 | 17.9 | (3,3,1) |
| 79.81 | 1.2017 | 20.6 | (4,2,0) |
| 82.20 | 1.1727 | 4.6 | (4,2,1) |
| 84.57 | 1.1458 | 1.1 | (3,3,2) |
| 89.30 | 1.0970 | 16.2 | (4,2,2) |
Energy Properties
Formation Energy/atom
1.28282
eV/atom
Energy/atom
-20.78890
eV/atom
Energy above Hull
1.7865
eV/atom
Uncorrected Energy
-3.9458
eV/atom
Volume/atom
31.04
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
36.148
GPa
GVRH
14.277
GPa
Young's Modulus E
37.848
GPa
Poisson Ratio ν
0.325
Pugh Ratio K/G
2.532
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
8.323
Lame λ
26.630
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.600
Element Family
Lanthanide
Solute Fraction
0.400
Interstitial Fraction
0.200
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
2.9761
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
25.553%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5647
smaller = more stable mixing
VEC
6.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.120
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10041
Reference Citation
The crystal structure and related material properties of Tb3AlC were obtained from the Materials Project database (MP-ID: mp-10041, 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_Tb3AlC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.37410700
_cell_length_b 5.37410700
_cell_length_c 5.37410700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3AlC
_chemical_formula_sum 'Tb3 Al1 C1'
_cell_volume 155.20972425
_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 0.00000000 0.50000000 0.50000000 1.0
Tb Tb1 1 0.50000000 0.50000000 0.00000000 1.0
Tb Tb2 1 0.50000000 0.00000000 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.50000000 1.0
C C4 1 0.00000000 0.00000000 0.00000000 1.0
