Navigation

HEAS Data Platform · Materials Science Database

La2Ce4Ge3H2

Alexandria ALEX

Alex-ID: agm004489129 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Ce4Ge3H2
Alex-ID
agm004489129
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
259.04
ų
Cell a
4.5764
Å
Cell b
4.5764
Å
Cell c
12.7850
Å
α angle
100.31
°
β angle
100.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce4Ge3H2
La
2.00 · 18.2%
Ce
4.00 · 36.4%
Ge
3.00 · 27.3%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.5928
eV/atom
Corrected total energy
-60.4426
eV
Raw total energy
-60.4426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
19.0404
Total magnetisation
3.0628
μB

Additional Information

Prototype ID

A2B2C3D4_39_spg139

Decomposition

LaCeGeH Ce5Ge3H LaCeGe LaH2

Computed at

2022-06-17 21:36:47.758518

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: agm004489129).

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 agm004489129
data_agm004489129
_cell_length_a     4.57640
_cell_length_b     4.57640
_cell_length_c     12.78495
_cell_angle_alpha  100.31013
_cell_angle_beta   100.31013
_cell_angle_gamma  90.00000
_cell_volume       259.04221
_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 0.29768 0.29768 0.59535 1.00000
  La2 La 0.70232 0.70232 0.40465 1.00000
  Ce1 Ce 0.42066 0.92066 0.84132 1.00000
  Ce2 Ce 0.92066 0.42066 0.84132 1.00000
  Ce3 Ce 0.07934 0.57934 0.15868 1.00000
  Ce4 Ce 0.57934 0.07934 0.15868 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.16821 0.16820 0.33641 1.00000
  Ge3 Ge 0.83179 0.83180 0.66359 1.00000
  H1 H 0.39590 0.39590 0.79180 1.00000
  H2 H 0.60410 0.60410 0.20820 1.00000
Get direct link