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Ce(VH2)3

Alexandria ALEX

Alex-ID: agm006097352 · Space group: R3 (#146)

Basic Information

Formula
Ce(VH2)3
Alex-ID
agm006097352
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
83.43
ų
Cell a
5.0264
Å
Cell b
5.0264
Å
Cell c
4.7918
Å
α angle
90.00
°
β angle
121.63
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(VH2)3
Ce
1.00 · 10.0%
V
3.00 · 30.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1963
eV/atom
Formation energy
-0.2050
eV/atom
Corrected total energy
-54.7781
eV
Raw total energy
-54.7781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8654
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_417_spg146

Decomposition

VH CeH3

Computed at

2023-07-10 10:50:52.863170

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: agm006097352).

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 agm006097352
data_agm006097352
_cell_length_a     5.02637
_cell_length_b     5.02640
_cell_length_c     4.79184
_cell_angle_alpha  89.99961
_cell_angle_beta   121.63159
_cell_angle_gamma  120.00082
_cell_volume       83.43191
_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 0.76919 0.88459 0.65383 1.00000
  V1 V 0.76373 0.38186 0.14559 1.00000
  V2 V 0.27170 0.63585 0.90754 1.00000
  V3 V 0.28432 0.14216 0.42648 1.00000
  H1 H 0.44189 0.45716 0.77388 1.00000
  H2 H 0.16207 0.76504 0.18164 1.00000
  H3 H 0.78461 0.01959 0.18166 1.00000
  H4 H 0.31669 0.98473 0.77387 1.00000
  H5 H 0.78915 0.33197 0.77387 1.00000
  H6 H 0.41663 0.39705 0.18165 1.00000
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