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Sm5(TmH)2

Alexandria ALEX

Alex-ID: agm007166272 · Space group: P-1 (#2)

Basic Information

Formula
Sm5(TmH)2
Alex-ID
agm007166272
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
239.74
ų
Cell a
5.1703
Å
Cell b
6.3491
Å
Cell c
8.0554
Å
α angle
97.63
°
β angle
89.31
°
γ angle
113.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(TmH)2
Sm
5.00 · 55.6%
Tm
2.00 · 22.2%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-0.1729
eV/atom
Corrected total energy
-40.5962
eV
Raw total energy
-40.5962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0929
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B2C5_276_spg12

Decomposition

SmTm2 TmH2 Sm

Computed at

2024-06-24 12:09:39.513593

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: agm007166272).

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 agm007166272
data_agm007166272
_cell_length_a     5.17026
_cell_length_b     6.34911
_cell_length_c     8.05542
_cell_angle_alpha  97.63262
_cell_angle_beta   89.30733
_cell_angle_gamma  113.69592
_cell_volume       239.74372
_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
  Sm1 Sm 0.42784 0.85251 0.27975 1.00000
  Sm2 Sm 0.57216 0.14749 0.72025 1.00000
  Sm3 Sm 0.14218 0.29022 0.42764 1.00000
  Sm4 Sm 0.85782 0.70978 0.57236 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.28800 0.56397 0.85781 1.00000
  Tm2 Tm 0.71200 0.43603 0.14219 1.00000
  H1 H 0.46113 0.43011 0.64469 1.00000
  H2 H 0.53887 0.56989 0.35531 1.00000
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