Navigation

HEAS Data Platform · Materials Science Database

Th3Be2Al7

Alexandria ALEX

Alex-ID: agm026693189 · Space group: R-3m (#166)

Basic Information

Formula
Th3Be2Al7
Alex-ID
agm026693189
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.54
ų
Cell a
9.0958
Å
Cell b
9.0958
Å
Cell c
9.0958
Å
α angle
35.74
°
β angle
35.74
°
γ angle
35.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Be2Al7
Th
3.00 · 25.0%
Be
2.00 · 16.7%
Al
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-0.2891
eV/atom
Corrected total energy
-59.4078
eV
Raw total energy
-59.4078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

ThAl3 ThBe13 ThAl2

Computed at

2025-05-15 12:06:22

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm026693189).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm026693189
data_agm026693189
_cell_length_a     9.09582
_cell_length_b     9.09582
_cell_length_c     9.09582
_cell_angle_alpha  35.73998
_cell_angle_beta   35.73998
_cell_angle_gamma  35.73998
_cell_volume       229.54010
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.14138 0.14138 0.14138 1.00000
  Th3 Th 0.85862 0.85862 0.85862 1.00000
  Be1 Be 0.33551 0.33551 0.33551 1.00000
  Be2 Be 0.66449 0.66449 0.66449 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.06838 0.57830 0.57830 1.00000
  Al3 Al 0.57830 0.57830 0.06838 1.00000
  Al4 Al 0.57830 0.06838 0.57830 1.00000
  Al5 Al 0.93162 0.42170 0.42170 1.00000
  Al6 Al 0.42170 0.93162 0.42170 1.00000
  Al7 Al 0.42170 0.42170 0.93162 1.00000
Get direct link