Basic Information
Formula
TiBe12
MP-ID
mp-11280
Elements
2
Sites
13
Density
2.2824
g/cm³
Volume
113.51
ų
Cell a
4.2288
Å
Cell b
4.2288
Å
Cell c
7.3292
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 12.08 | 7.3292 | 100.0 | (0,0,0,1) |
| 24.29 | 3.6646 | 9.5 | (0,0,0,2) |
| 24.30 | 3.6622 | 37.4 | (1,0,-1,0) |
| 27.22 | 3.2760 | 74.2 | (1,0,-1,1) |
| 34.63 | 2.5904 | 46.3 | (1,0,-1,2) |
| 36.79 | 2.4431 | 9.6 | (0,0,0,3) |
| 42.77 | 2.1144 | 33.3 | (2,-1,-1,0) |
| 44.58 | 2.0323 | 42.8 | (1,0,-1,3) |
| 44.60 | 2.0315 | 18.3 | (2,-1,-1,1) |
| 49.76 | 1.8323 | 12.6 | (0,0,0,4) |
| 49.79 | 1.8314 | 16.8 | (1,1,-2,2) |
| 49.79 | 1.8314 | 33.5 | (2,-1,-1,2) |
| 49.80 | 1.8311 | 27.8 | (2,0,-2,0) |
| 51.44 | 1.7765 | 13.2 | (2,0,-2,1) |
| 56.13 | 1.6386 | 1.1 | (1,0,-1,4) |
| 57.66 | 1.5988 | 18.6 | (2,-1,-1,3) |
| 63.46 | 1.4658 | 2.0 | (0,0,0,5) |
| 63.49 | 1.4652 | 10.0 | (2,0,-2,3) |
| 67.66 | 1.3847 | 7.5 | (2,-1,-1,4) |
| 67.69 | 1.3842 | 3.5 | (3,-1,-2,0) |
| 69.01 | 1.3609 | 5.0 | (1,0,-1,5) |
| 69.05 | 1.3602 | 5.6 | (3,-1,-2,1) |
| 69.05 | 1.3602 | 2.8 | (3,-2,-1,1) |
| 73.06 | 1.2952 | 8.9 | (2,0,-2,4) |
Energy Properties
Formation Energy/atom
-0.06213
eV/atom
Energy/atom
-4.12124
eV/atom
Energy above Hull
0.0856
eV/atom
Uncorrected Energy
-4.1212
eV/atom
Volume/atom
8.73
ų
c/a Ratio
1.7332
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0018
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
KVRH
122.106
GPa
GVRH
39.713
GPa
Young's Modulus E
107.486
GPa
Poisson Ratio ν
0.353
Pugh Ratio K/G
3.075
Vickers Hardness Est.
1.631
GPa
Ductility
Brittle
Anisotropy
7.854
Lame λ
95.631
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Be · 0.923
Element Family
Alkali-AlkEarth
Solute Fraction
0.077
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
7.8540
Homogeneous Poisson ν
0.3530
Debye Temperature
678.2
K
Sound Velocity
4,691.9
m/s
Homogeneity
0.3530
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11280
Reference Citation
The crystal structure and related material properties of TiBe12 were obtained from the Materials Project database (MP-ID: mp-11280, 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_TiBe12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.22878591
_cell_length_b 4.22878591
_cell_length_c 7.32914900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999860
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiBe12
_chemical_formula_sum 'Ti1 Be12'
_cell_volume 113.50515507
_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
Ti Ti0 1 0.00000000 0.00000000 0.00000000 1.0
Be Be1 1 0.33333300 0.66666700 0.00000000 1.0
Be Be2 1 0.66666700 0.33333300 0.00000000 1.0
Be Be3 1 0.33333300 0.66666700 0.50000000 1.0
Be Be4 1 0.66666700 0.33333300 0.50000000 1.0
Be Be5 1 0.00000000 0.00000000 0.34749400 1.0
Be Be6 1 0.00000000 0.00000000 0.65250600 1.0
Be Be7 1 0.50000000 0.00000000 0.24055600 1.0
Be Be8 1 0.50000000 0.50000000 0.24055600 1.0
Be Be9 1 0.00000000 0.50000000 0.24055600 1.0
Be Be10 1 0.50000000 0.00000000 0.75944400 1.0
Be Be11 1 0.50000000 0.50000000 0.75944400 1.0
Be Be12 1 0.00000000 0.50000000 0.75944400 1.0
