Navigation

HEAS Data Platform · Materials Science Database

CeTm2(H4Ru)3

Alexandria ALEX

Alex-ID: agm006508985 · Space group: R-3m (#166)

Basic Information

Formula
CeTm2(H4Ru)3
Alex-ID
agm006508985
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
167.33
ų
Cell a
5.9983
Å
Cell b
5.9983
Å
Cell c
5.9983
Å
α angle
64.40
°
β angle
64.40
°
γ angle
64.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTm2(H4Ru)3
Ce
1.00 · 5.6%
Tm
2.00 · 11.1%
H
12.00 · 66.7%
Ru
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2167
eV/atom
Formation energy
-0.3290
eV/atom
Corrected total energy
-87.5030
eV
Raw total energy
-87.5030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
7.9263
Total magnetisation
1.9880
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

CeH5Ru TmH5Ru Tm2H4Ru Ru

Computed at

2024-02-26 10:35:57

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: agm006508985).

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 agm006508985
data_agm006508985
_cell_length_a     5.99826
_cell_length_b     5.99826
_cell_length_c     5.99826
_cell_angle_alpha  64.39705
_cell_angle_beta   64.39705
_cell_angle_gamma  64.39705
_cell_volume       167.33094
_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
  Tm1 Tm 0.38683 0.38683 0.38683 1.00000
  Tm2 Tm 0.61317 0.61317 0.61317 1.00000
  H1 H 0.70952 0.16191 0.70952 1.00000
  H2 H 0.14914 0.55611 0.14914 1.00000
  H3 H 0.55611 0.14914 0.14914 1.00000
  H4 H 0.16191 0.70952 0.70952 1.00000
  H5 H 0.14914 0.14914 0.55611 1.00000
  H6 H 0.70952 0.70952 0.16191 1.00000
  H7 H 0.29048 0.83809 0.29048 1.00000
  H8 H 0.85086 0.44389 0.85086 1.00000
  H9 H 0.44389 0.85086 0.85086 1.00000
  H10 H 0.83809 0.29048 0.29048 1.00000
  H11 H 0.85086 0.85086 0.44389 1.00000
  H12 H 0.29048 0.29048 0.83809 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
Get direct link