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CeGa(H4Pt)2

Alexandria ALEX

Alex-ID: agm007449152 · Space group: C2/m (#12)

Basic Information

Formula
CeGa(H4Pt)2
Alex-ID
agm007449152
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.91
ų
Cell a
4.8163
Å
Cell b
4.8163
Å
Cell c
7.3820
Å
α angle
67.02
°
β angle
67.02
°
γ angle
54.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGa(H4Pt)2
Ce
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1509
eV/atom
Formation energy
-0.2429
eV/atom
Corrected total energy
-49.9724
eV
Raw total energy
-49.9724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
8.0044
Total magnetisation
1.0674
μB

Additional Information

Prototype ID

ABC2D8_321_spg12

Decomposition

CeH6Pt H2 GaPt

Computed at

2024-02-08 22:09:53

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: agm007449152).

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 agm007449152
data_agm007449152
_cell_length_a     4.81632
_cell_length_b     4.81632
_cell_length_c     7.38202
_cell_angle_alpha  67.02382
_cell_angle_beta   67.02382
_cell_angle_gamma  54.96261
_cell_volume       125.90643
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.50000 1.00000
  H1 H 0.34928 0.34928 0.96124 1.00000
  H2 H 0.25721 0.25721 0.70017 1.00000
  H3 H 0.65072 0.65072 0.03876 1.00000
  H4 H 0.74279 0.74279 0.29983 1.00000
  H5 H 0.62042 0.15515 0.31494 1.00000
  H6 H 0.37958 0.84485 0.68506 1.00000
  H7 H 0.15515 0.62042 0.31494 1.00000
  H8 H 0.84485 0.37958 0.68506 1.00000
  Pt1 Pt 0.55165 0.55165 0.28986 1.00000
  Pt2 Pt 0.44835 0.44835 0.71014 1.00000
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