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ThMg2Be9

Alexandria ALEX

Alex-ID: agm045649030 · Space group: R-3m (#166)

Basic Information

Formula
ThMg2Be9
Alex-ID
agm045649030
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
148.47
ų
Cell a
7.9768
Å
Cell b
7.9768
Å
Cell c
7.9768
Å
α angle
34.92
°
β angle
34.92
°
γ angle
34.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThMg2Be9
Th
1.00 · 8.3%
Mg
2.00 · 16.7%
Be
9.00 · 75.0%

Energy & Stability

Energy above hull
0.2312
eV/atom
Formation energy
0.0883
eV/atom
Corrected total energy
-43.0878
eV
Raw total energy
-43.0878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0561
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_0_spg166

Decomposition

Th Mg ThBe13

Computed at

2024-08-13 18:23:28.582469

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: agm045649030).

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 agm045649030
data_agm045649030
_cell_length_a     7.97678
_cell_length_b     7.97678
_cell_length_c     7.97678
_cell_angle_alpha  34.91924
_cell_angle_beta   34.91924
_cell_angle_gamma  34.91924
_cell_volume       148.47292
_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
  Mg1 Mg 0.85593 0.85593 0.85593 1.00000
  Mg2 Mg 0.14407 0.14407 0.14407 1.00000
  Be1 Be 0.66902 0.66902 0.66902 1.00000
  Be2 Be 0.33098 0.33098 0.33098 1.00000
  Be3 Be 0.50000 0.50000 0.50000 1.00000
  Be4 Be 0.91049 0.41982 0.41982 1.00000
  Be5 Be 0.41982 0.41982 0.91049 1.00000
  Be6 Be 0.41982 0.91049 0.41982 1.00000
  Be7 Be 0.08951 0.58018 0.58018 1.00000
  Be8 Be 0.58018 0.08951 0.58018 1.00000
  Be9 Be 0.58018 0.58018 0.08951 1.00000
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