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Th2BeGe2

Alexandria ALEX

Alex-ID: agm005961346 · Space group: C2/m (#12)

Basic Information

Formula
Th2BeGe2
Alex-ID
agm005961346
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
221.15
ų
Cell a
4.0443
Å
Cell b
5.8847
Å
Cell c
10.2087
Å
α angle
78.17
°
β angle
78.58
°
γ angle
69.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2BeGe2
Th
4.00 · 40.0%
Be
2.00 · 20.0%
Ge
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0692
eV/atom
Formation energy
-0.6299
eV/atom
Corrected total energy
-61.9106
eV
Raw total energy
-61.9106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0861
eV
DOS at Fermi level
4.9445
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_43_spg12

Decomposition

ThBeGe ThGe

Computed at

2023-08-03 10:42:10.259532

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: agm005961346).

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 agm005961346
data_agm005961346
_cell_length_a     4.04425
_cell_length_b     5.88468
_cell_length_c     10.20871
_cell_angle_alpha  78.16697
_cell_angle_beta   78.57537
_cell_angle_gamma  69.90208
_cell_volume       221.15226
_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 0.69924 0.24310 0.35843 1.00000
  Th2 Th 0.90336 0.29306 0.90021 1.00000
  Th3 Th 0.30076 0.75690 0.64157 1.00000
  Th4 Th 0.09664 0.70694 0.09979 1.00000
  Be1 Be 0.56232 0.18697 0.68839 1.00000
  Be2 Be 0.43768 0.81303 0.31161 1.00000
  Ge1 Ge 0.04243 0.32020 0.59493 1.00000
  Ge2 Ge 0.63914 0.86012 0.86160 1.00000
  Ge3 Ge 0.95757 0.67980 0.40507 1.00000
  Ge4 Ge 0.36086 0.13988 0.13840 1.00000
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