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TmCrH6

Alexandria ALEX

Alex-ID: agm079862090 · Space group: P3m1 (#156)

Basic Information

Formula
TmCrH6
Alex-ID
agm079862090
Elements
3
Sites
8
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
71.17
ų
Cell a
4.7522
Å
Cell b
4.7522
Å
Cell c
3.6383
Å
α angle
89.87
°
β angle
90.13
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCrH6
Tm
1.00 · 12.5%
Cr
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-0.2722
eV/atom
Corrected total energy
-35.7106
eV
Raw total energy
-35.7106
eV

Electronic Structure

Indirect band gap
0.2309
eV
Direct band gap
0.3794
eV
DOS at Fermi level
0.4047
Total magnetisation
2.9916
μB

Additional Information

Prototype ID

ABC6_5_spg149

Decomposition

CrH TmH3 H2

Computed at

2025-06-25 19:07:28

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: agm079862090).

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 agm079862090
data_agm079862090
_cell_length_a     4.75216
_cell_length_b     4.75216
_cell_length_c     3.63828
_cell_angle_alpha  89.86829
_cell_angle_beta   90.13171
_cell_angle_gamma  119.97405
_cell_volume       71.17390
_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 0.99010 0.00990 0.90542 1.00000
  Cr1 Cr 0.32349 0.67651 0.26035 1.00000
  H1 H 0.71403 0.87149 0.40813 1.00000
  H2 H 0.47961 0.98946 0.95144 1.00000
  H3 H 0.47936 0.52064 0.95124 1.00000
  H4 H 0.12845 0.87155 0.40892 1.00000
  H5 H 0.12851 0.28597 0.40813 1.00000
  H6 H 0.01054 0.52039 0.95144 1.00000
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