Tb2TiBe2Ir5
高熵材料 HEAMP-ID: mp-3295953 · Space group: P4/mbm (#127)
Basic Information
Formula
Tb2TiBe2Ir5
MP-ID
mp-3295953
Elements
4
Sites
20
Density
14.8673
g/cm³
Volume
300.41
ų
Cell a
9.7671
Å
Cell b
9.7671
Å
Cell c
3.1491
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mbm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 12.82 | 6.9064 | 2.5 | (1,1,0) |
| 25.80 | 3.4532 | 2.2 | (2,2,0) |
| 28.34 | 3.1491 | 29.8 | (0,0,1) |
| 28.91 | 3.0886 | 13.4 | (3,1,0) |
| 33.07 | 2.7089 | 25.9 | (3,2,0) |
| 33.87 | 2.6466 | 14.4 | (2,0,1) |
| 35.13 | 2.5544 | 74.6 | (2,1,1) |
| 36.81 | 2.4418 | 9.3 | (4,0,0) |
| 37.98 | 2.3689 | 100.0 | (4,1,0) |
| 38.70 | 2.3268 | 28.9 | (2,2,1) |
| 39.13 | 2.3021 | 29.1 | (3,3,0) |
| 40.93 | 2.2051 | 94.0 | (3,1,1) |
| 41.34 | 2.1840 | 29.9 | (4,2,0) |
| 44.10 | 2.0536 | 42.3 | (3,2,1) |
| 47.10 | 1.9297 | 16.7 | (4,0,1) |
| 48.06 | 1.8931 | 8.7 | (4,1,1) |
| 50.31 | 1.8137 | 1.0 | (5,2,0) |
| 50.88 | 1.7946 | 11.2 | (4,2,1) |
| 53.04 | 1.7266 | 1.7 | (4,4,0) |
| 54.81 | 1.6750 | 5.8 | (5,3,0) |
| 56.21 | 1.6365 | 2.2 | (5,1,1) |
| 58.63 | 1.5745 | 21.3 | (0,0,2) |
| 58.75 | 1.5717 | 4.4 | (5,2,1) |
| 59.89 | 1.5443 | 4.0 | (6,2,0) |
Energy Properties
Formation Energy/atom
-0.94724
eV/atom
Energy/atom
-35.53357
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.5336
eV/atom
Volume/atom
15.02
ų
c/a Ratio
0.3224
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
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
Ir · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2206
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1481
J/mol·K
Ω Parameter
0.8093
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.535%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4418
smaller = more stable mixing
VEC
7.100
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-27.604
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8805
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295953
Reference Citation
The crystal structure and related material properties of Tb2TiBe2Ir5 were obtained from the Materials Project database (MP-ID: mp-3295953, 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_Tb2TiBe2Ir5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.76708336
_cell_length_b 9.76708336
_cell_length_c 3.14908612
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb2TiBe2Ir5
_chemical_formula_sum 'Tb4 Ti2 Be4 Ir10'
_cell_volume 300.40995898
_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 0.67628429 0.17628429 0.00000000 1.0
Tb Tb1 1 0.32371571 0.82371571 0.00000000 1.0
Tb Tb2 1 0.17628429 0.32371571 0.00000000 1.0
Tb Tb3 1 0.82371571 0.67628429 0.00000000 1.0
Ti Ti4 1 0.00000000 0.00000000 0.00000000 1.0
Ti Ti5 1 0.50000000 0.50000000 0.00000000 1.0
Be Be6 1 0.12150730 0.62150730 0.00000000 1.0
Be Be7 1 0.87849270 0.37849270 0.00000000 1.0
Be Be8 1 0.62150730 0.87849270 0.00000000 1.0
Be Be9 1 0.37849270 0.12150730 0.00000000 1.0
Ir Ir10 1 0.21189638 0.06666130 0.50000000 1.0
Ir Ir11 1 0.78810362 0.93333870 0.50000000 1.0
Ir Ir12 1 0.06666130 0.78810362 0.50000000 1.0
Ir Ir13 1 0.71189638 0.43333870 0.50000000 1.0
Ir Ir14 1 0.93333870 0.21189638 0.50000000 1.0
Ir Ir15 1 0.28810362 0.56666130 0.50000000 1.0
Ir Ir16 1 0.56666130 0.71189638 0.50000000 1.0
Ir Ir17 1 0.43333870 0.28810362 0.50000000 1.0
Ir Ir18 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir19 1 0.00000000 0.50000000 0.50000000 1.0
