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La5(GeH)2

Alexandria ALEX

Alex-ID: agm003312995 · Space group: Ima2 (#46)

Basic Information

Formula
La5(GeH)2
Alex-ID
agm003312995
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
460.99
ų
Cell a
6.7758
Å
Cell b
6.5479
Å
Cell c
11.4086
Å
α angle
106.68
°
β angle
107.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(GeH)2
La
10.00 · 55.6%
Ge
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0817
eV/atom
Formation energy
-0.5941
eV/atom
Corrected total energy
-91.3962
eV
Raw total energy
-91.3962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
15.1050
Total magnetisation
0.0038
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

La4Ge3 La LaH2

Computed at

2022-01-19 22:14:47.592568

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: agm003312995).

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 agm003312995
data_agm003312995
_cell_length_a     6.77585
_cell_length_b     6.54786
_cell_length_c     11.40858
_cell_angle_alpha  106.67670
_cell_angle_beta   107.27527
_cell_angle_gamma  90.00000
_cell_volume       460.99128
_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
  La1 La 0.24262 0.70434 0.98131 1.00000
  La2 La 0.75738 0.72302 0.01869 1.00000
  La3 La 0.23869 0.20434 0.98131 1.00000
  La4 La 0.76131 0.22302 0.01869 1.00000
  La5 La 0.18691 0.12054 0.30386 1.00000
  La6 La 0.81309 0.81668 0.69614 1.00000
  La7 La 0.61694 0.62054 0.30386 1.00000
  La8 La 0.38306 0.31668 0.69614 1.00000
  La9 La 0.18535 0.72151 0.50000 1.00000
  La10 La 0.81465 0.22151 0.50000 1.00000
  Ge1 Ge 0.12760 0.57216 0.21043 1.00000
  Ge2 Ge 0.87240 0.36173 0.78957 1.00000
  Ge3 Ge 0.58283 0.07216 0.21043 1.00000
  Ge4 Ge 0.41717 0.86173 0.78957 1.00000
  H1 H 1.00000 0.96160 1.00000 1.00000
  H2 H 0.50000 0.46160 1.00000 1.00000
  H3 H 0.14588 0.35441 0.50000 1.00000
  H4 H 0.85412 0.85441 0.50000 1.00000
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