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La8CeH4

Alexandria ALEX

Alex-ID: agm097876907 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
La8CeH4
Alex-ID
agm097876907
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
335.56
ų
Cell a
3.6037
Å
Cell b
10.4312
Å
Cell c
10.2127
Å
α angle
119.06
°
β angle
90.53
°
γ angle
89.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8CeH4
La
8.00 · 61.5%
Ce
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1474
eV/atom
Formation energy
-0.1889
eV/atom
Corrected total energy
-60.7687
eV
Raw total energy
-60.7687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
17.5183
Total magnetisation
0.8893
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

La Ce LaH2

Computed at

2025-06-15 16:52:11

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: agm097876907).

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 agm097876907
data_agm097876907
_cell_length_a     3.60369
_cell_length_b     10.43123
_cell_length_c     10.21274
_cell_angle_alpha  119.06051
_cell_angle_beta   90.53112
_cell_angle_gamma  89.67393
_cell_volume       335.56085
_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 0.96513 0.99089 0.31509 1.00000
  La2 La 0.44678 0.31389 0.99025 1.00000
  La3 La 0.48297 0.30800 0.62901 1.00000
  La4 La 0.45209 0.66322 0.64506 1.00000
  La5 La 0.96088 0.32659 0.31863 1.00000
  La6 La 0.45328 0.64630 0.30228 1.00000
  La7 La 0.95761 0.64531 0.96786 1.00000
  La8 La 0.48418 0.00093 0.65655 1.00000
  Ce1 Ce 0.45430 0.97633 0.97084 1.00000
  H1 H 0.95796 0.89894 0.05195 1.00000
  H2 H 0.94996 0.50926 0.11677 1.00000
  H3 H 0.95280 0.59706 0.44702 1.00000
  H4 H 0.98204 0.12327 0.58867 1.00000
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