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Tb3AlN

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018638 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula
Tb3AlN
MP-ID
mp-1018638
Elements
3
Sites
5
Density
7.8579
g/cm³
Volume
109.41
ų
Cell a
4.7829
Å
Cell b
4.7829
Å
Cell c
4.7829
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
Yes
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 17)
2θd (Å)Ihkl
18.55 4.7829 26.3 (1,0,0)
26.35 3.3820 14.3 (1,1,0)
32.42 2.7614 100.0 (1,1,1)
37.61 2.3915 56.0 (2,0,0)
42.25 2.1390 12.7 (2,1,0)
46.51 1.9526 6.6 (2,1,1)
54.24 1.6910 38.7 (2,2,0)
57.83 1.5943 6.1 (2,2,1)
61.29 1.5125 3.0 (3,1,0)
64.63 1.4421 41.9 (3,1,1)
67.88 1.3807 13.1 (2,2,2)
71.06 1.3265 2.6 (3,2,0)
74.18 1.2783 3.5 (3,2,1)
80.29 1.1957 6.1 (4,0,0)
83.30 1.1600 3.4 (3,2,2)
86.29 1.1273 1.8 (4,1,1)
89.27 1.0973 18.3 (3,3,1)
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Energy Properties

Formation Energy/atom
-1.07355
eV/atom
Energy/atom
-22.98158
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.9816
eV/atom
Volume/atom
21.88
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.600
Element Family
Lanthanide
Solute Fraction
0.400
Interstitial Fraction
0.200

High-Entropy Alloy Features

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
0.9684
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.131%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7514
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.600
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.574
Family
Interstitial Alloy
Matrix Element
Tb · 0.600

Related Tasks

Related computation task IDs (5)
aaadpflp aaadusgi aaaehfux aaaesmqp aaafshcd

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1018638
Reference Citation

The crystal structure and related material properties of Tb3AlN were obtained from the Materials Project database (MP-ID: mp-1018638, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Tb3AlN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78290322
_cell_length_b   4.78290322
_cell_length_c   4.78290322
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb3AlN
_chemical_formula_sum   'Tb3 Al1 N1'
_cell_volume   109.41447469
_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  0.50000000  0.50000000  -0.00000000  1.0
  Tb  Tb1  1  0.50000000  -0.00000000  0.50000000  1.0
  Tb  Tb2  1  -0.00000000  0.50000000  0.50000000  1.0
  Al  Al3  1  -0.00000000  -0.00000000  -0.00000000  1.0
  N  N4  1  0.50000000  0.50000000  0.50000000  1.0
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