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TmCu5H7

Alexandria ALEX

Alex-ID: agm007348236 · Space group: P1 (#1)

Basic Information

Formula
TmCu5H7
Alex-ID
agm007348236
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
115.12
ų
Cell a
4.4294
Å
Cell b
6.0983
Å
Cell c
4.9964
Å
α angle
99.43
°
β angle
100.36
°
γ angle
115.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCu5H7
Tm
1.00 · 7.7%
Cu
5.00 · 38.5%
H
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1527
eV/atom
Formation energy
-0.0765
eV/atom
Corrected total energy
-48.9435
eV
Raw total energy
-48.9435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_168_spg1

Decomposition

CuH4 TmH3 Cu

Computed at

2025-05-27 21:35:50

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: agm007348236).

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 agm007348236
data_agm007348236
_cell_length_a     4.42944
_cell_length_b     6.09827
_cell_length_c     4.99638
_cell_angle_alpha  99.42567
_cell_angle_beta   100.36055
_cell_angle_gamma  115.67418
_cell_volume       115.12240
_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 0.79152 0.19539 0.00175 1.00000
  Cu1 Cu 0.29027 0.56879 0.68136 1.00000
  Cu2 Cu 0.61680 0.36613 0.48836 1.00000
  Cu3 Cu 0.50536 0.69057 0.25409 1.00000
  Cu4 Cu 0.17295 0.91193 0.50929 1.00000
  Cu5 Cu 0.98804 0.77737 0.95698 1.00000
  H1 H 0.15312 0.57436 0.98730 1.00000
  H2 H 0.89211 0.91892 0.23520 1.00000
  H3 H 0.44878 0.37777 0.18078 1.00000
  H4 H 0.57505 0.45529 0.79864 1.00000
  H5 H 0.15029 0.03411 0.83406 1.00000
  H6 H 0.91669 0.28346 0.49008 1.00000
  H7 H 0.49902 0.84590 0.58212 1.00000
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