Navigation

HEAS Data Platform · Materials Science Database

TmCrH5

Alexandria ALEX

Alex-ID: agm006643207 · Space group: C2/c (#15)

Basic Information

Formula
TmCrH5
Alex-ID
agm006643207
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
132.22
ų
Cell a
5.6132
Å
Cell b
5.6132
Å
Cell c
5.2929
Å
α angle
66.08
°
β angle
66.08
°
γ angle
95.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCrH5
Tm
2.00 · 14.3%
Cr
2.00 · 14.3%
H
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
-0.3008
eV/atom
Corrected total energy
-64.7987
eV
Raw total energy
-64.7987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0846
eV
DOS at Fermi level
1.8265
Total magnetisation
3.9994
μB

Additional Information

Prototype ID

ABC5_420_spg15

Decomposition

CrH TmH3 H2

Computed at

2024-03-05 11:58:10.395160

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: agm006643207).

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 agm006643207
data_agm006643207
_cell_length_a     5.61319
_cell_length_b     5.61319
_cell_length_c     5.29291
_cell_angle_alpha  66.08311
_cell_angle_beta   66.08311
_cell_angle_gamma  95.71767
_cell_volume       132.22212
_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
  Tm1 Tm 0.63186 0.36814 0.25000 1.00000
  Tm2 Tm 0.36814 0.63186 0.75000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  H1 H 0.02491 0.40970 0.21959 1.00000
  H2 H 0.38579 0.25396 0.06667 1.00000
  H3 H 0.40970 0.02491 0.71959 1.00000
  H4 H 0.15253 0.84747 0.25000 1.00000
  H5 H 0.74604 0.61421 0.43333 1.00000
  H6 H 0.25396 0.38579 0.56667 1.00000
  H7 H 0.84747 0.15253 0.75000 1.00000
  H8 H 0.59030 0.97509 0.28041 1.00000
  H9 H 0.61421 0.74604 0.93333 1.00000
  H10 H 0.97509 0.59030 0.78041 1.00000
Get direct link