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La8TcGe2

Alexandria ALEX

Alex-ID: agm006010621 · Space group: Cm (#8)

Basic Information

Formula
La8TcGe2
Alex-ID
agm006010621
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
335.44
ų
Cell a
6.1458
Å
Cell b
8.2533
Å
Cell c
8.2533
Å
α angle
115.54
°
β angle
104.19
°
γ angle
104.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8TcGe2
Ge
2.00 · 18.2%
Tc
1.00 · 9.1%
La
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0997
eV/atom
Formation energy
-0.2800
eV/atom
Corrected total energy
-62.1002
eV
Raw total energy
-62.1002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1555_spg8

Decomposition

La4Tc La4Ge3 La

Computed at

2023-10-19 07:15:43.954008

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: agm006010621).

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 agm006010621
data_agm006010621
_cell_length_a     6.14575
_cell_length_b     8.25333
_cell_length_c     8.25333
_cell_angle_alpha  115.54086
_cell_angle_beta   104.19175
_cell_angle_gamma  104.19175
_cell_volume       335.44480
_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
  Ge1 Ge 0.51777 0.73190 0.34774 1.00000
  Ge2 Ge 0.51777 0.34774 0.73190 1.00000
  Tc1 Tc 0.06089 0.96473 0.96473 1.00000
  La1 La 0.52711 0.33424 0.09971 1.00000
  La2 La 0.52711 0.09971 0.33424 1.00000
  La3 La 0.12956 0.33477 0.33477 1.00000
  La4 La 0.97393 0.15843 0.71414 1.00000
  La5 La 0.97393 0.71414 0.15843 1.00000
  La6 La 0.83830 0.64160 0.64160 1.00000
  La7 La 0.46665 0.96445 0.74222 1.00000
  La8 La 0.46665 0.74222 0.96445 1.00000
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