Navigation

HEAS Data Platform · Materials Science Database

CeGaFeH2

Alexandria ALEX

Alex-ID: agm007243127 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CeGaFeH2
Alex-ID
agm007243127
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
119.38
ų
Cell a
5.6368
Å
Cell b
5.6368
Å
Cell c
5.7538
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGaFeH2
Ce
2.00 · 20.0%
Ga
2.00 · 20.0%
Fe
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
-0.4426
eV/atom
Corrected total energy
-52.2370
eV
Raw total energy
-52.2370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
7.9123
Total magnetisation
0.3546
μB

Additional Information

Prototype ID

ABCD2_64_spg63

Decomposition

CeGa2Fe GaFe3 Ce(GaFe)6 CeH3

Computed at

2024-05-11 10:05:37.086872

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: agm007243127).

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 agm007243127
data_agm007243127
_cell_length_a     5.63679
_cell_length_b     5.63679
_cell_length_c     5.75377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.23149
_cell_volume       119.38014
_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
  Ce1 Ce 0.30315 0.69685 0.75000 1.00000
  Ce2 Ce 0.69685 0.30315 0.25000 1.00000
  Ga1 Ga 0.57921 0.42079 0.75000 1.00000
  Ga2 Ga 0.42079 0.57921 0.25000 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  H1 H 0.84726 0.15274 0.94926 1.00000
  H2 H 0.15274 0.84726 0.05074 1.00000
  H3 H 0.84726 0.15274 0.55074 1.00000
  H4 H 0.15274 0.84726 0.44926 1.00000
Get direct link