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La3GeH

Alexandria ALEX

Alex-ID: agm005877665 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
La3GeH
Alex-ID
agm005877665
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
504.23
ų
Cell a
4.2575
Å
Cell b
8.4312
Å
Cell c
14.0473
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3GeH
La
12.00 · 60.0%
Ge
4.00 · 20.0%
H
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.5397
eV/atom
Corrected total energy
-101.3516
eV
Raw total energy
-101.3516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
21.2897
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

ABC3_4790_spg62

Decomposition

La4Ge3 La LaH2

Computed at

2023-07-04 04:31:39.687391

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: agm005877665).

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 agm005877665
data_agm005877665
_cell_length_a     4.25747
_cell_length_b     8.43119
_cell_length_c     14.04726
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       504.23394
_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 0.25000 0.18615 0.20719 1.00000
  La2 La 0.75000 0.31385 0.70719 1.00000
  La3 La 0.75000 0.81385 0.79281 1.00000
  La4 La 0.25000 0.68615 0.29281 1.00000
  La5 La 0.25000 0.33971 0.48847 1.00000
  La6 La 0.75000 0.16029 0.98847 1.00000
  La7 La 0.75000 0.66029 0.51153 1.00000
  La8 La 0.25000 0.83971 0.01153 1.00000
  La9 La 0.25000 0.47195 0.89424 1.00000
  La10 La 0.75000 0.02805 0.39424 1.00000
  La11 La 0.75000 0.52805 0.10576 1.00000
  La12 La 0.25000 0.97195 0.60576 1.00000
  Ge1 Ge 0.25000 0.09743 0.82410 1.00000
  Ge2 Ge 0.75000 0.40257 0.32410 1.00000
  Ge3 Ge 0.75000 0.90257 0.17590 1.00000
  Ge4 Ge 0.25000 0.59743 0.67590 1.00000
  H1 H 0.25000 0.32712 0.05084 1.00000
  H2 H 0.75000 0.17288 0.55084 1.00000
  H3 H 0.75000 0.67288 0.94916 1.00000
  H4 H 0.25000 0.82712 0.44916 1.00000
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