Basic Information
Formula
Tb2BeIr2
MP-ID
mp-3251167
Elements
3
Sites
5
Density
12.5586
g/cm³
Volume
94.05
ų
Cell a
5.5149
Å
Cell b
5.5149
Å
Cell c
5.5149
Å
α Angle
140.05
°
β Angle
116.32
°
γ Angle
77.88
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.42 | 4.8154 | 6.1 | (0,1,-1) |
| 18.42 | 4.8154 | 6.1 | (1,0,0) |
| 20.71 | 4.2896 | 12.0 | (1,1,-1) |
| 25.82 | 3.4502 | 52.7 | (1,0,-1) |
| 28.21 | 3.1629 | 30.7 | (0,0,1) |
| 28.21 | 3.1629 | 30.7 | (1,-1,0) |
| 34.96 | 2.5665 | 13.9 | (1,2,-2) |
| 34.96 | 2.5665 | 13.9 | (2,1,-1) |
| 35.26 | 2.5457 | 9.7 | (1,1,-2) |
| 35.26 | 2.5457 | 29.1 | (1,1,0) |
| 37.35 | 2.4077 | 54.6 | (0,2,-2) |
| 37.35 | 2.4077 | 54.6 | (2,0,0) |
| 39.56 | 2.2780 | 100.0 | (2,1,-2) |
| 40.56 | 2.2241 | 54.3 | (0,1,-2) |
| 40.56 | 2.2241 | 54.3 | (1,-2,1) |
| 42.13 | 2.1448 | 21.1 | (2,2,-2) |
| 48.10 | 1.8917 | 2.5 | (1,-2,2) |
| 48.30 | 1.8842 | 33.9 | (1,-1,-1) |
| 50.91 | 1.7936 | 2.5 | (2,1,0) |
| 53.05 | 1.7263 | 4.9 | (1,3,-3) |
| 53.05 | 1.7263 | 4.9 | (3,1,-1) |
| 53.09 | 1.7251 | 2.0 | (2,0,-2) |
| 53.11 | 1.7245 | 4.0 | (1,-1,2) |
| 53.11 | 1.7245 | 4.0 | (2,-2,1) |
Energy Properties
Formation Energy/atom
-0.86421
eV/atom
Energy/atom
-35.16612
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.1661
eV/atom
Volume/atom
18.81
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
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
1.2900
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.782%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4930
smaller = more stable mixing
VEC
7.600
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3251167
Reference Citation
The crystal structure and related material properties of Tb2BeIr2 were obtained from the Materials Project database (MP-ID: mp-3251167, 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_Tb2BeIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.51485186
_cell_length_b 5.51485253
_cell_length_c 5.51485320
_cell_angle_alpha 140.04507001
_cell_angle_beta 116.32427288
_cell_angle_gamma 77.87759616
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2BeIr2
_chemical_formula_sum 'Tb2 Be1 Ir2'
_cell_volume 94.04990713
_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 0.69626474 0.19626474 0.50000000 1.0
Tb Tb1 1 0.30373526 0.80373526 0.49999900 1.0
Be Be2 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir3 1 0.75477448 0.50000000 0.25477348 1.0
Ir Ir4 1 0.24522652 0.49999900 0.74522552 1.0
