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Sm2TmH7

Alexandria ALEX

Alex-ID: agm006209331 · Space group: P-1 (#2)

Basic Information

Formula
Sm2TmH7
Alex-ID
agm006209331
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
165.55
ų
Cell a
5.9531
Å
Cell b
6.0727
Å
Cell c
6.4972
Å
α angle
121.85
°
β angle
60.71
°
γ angle
119.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2TmH7
H
7.00 · 70.0%
Sm
2.00 · 20.0%
Tm
1.00 · 10.0%

Energy & Stability

Energy above hull
0.3954
eV/atom
Formation energy
-0.3408
eV/atom
Corrected total energy
-40.0046
eV
Raw total energy
-40.0046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1015
eV
DOS at Fermi level
3.6622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

TmH3 SmH2

Computed at

2024-02-01 12:49:09

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: agm006209331).

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 agm006209331
data_agm006209331
_cell_length_a     5.95310
_cell_length_b     6.07270
_cell_length_c     6.49717
_cell_angle_alpha  121.85459
_cell_angle_beta   60.71134
_cell_angle_gamma  119.09324
_cell_volume       165.55300
_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
  H1 H 0.16892 0.77101 0.19891 1.00000
  H2 H 0.77742 0.94032 0.79477 1.00000
  H3 H 0.38911 0.53045 0.79911 1.00000
  H4 H 0.99345 0.12196 0.14217 1.00000
  H5 H 0.47324 0.85584 0.49690 1.00000
  H6 H 0.55748 0.18107 0.19452 1.00000
  H7 H 0.95302 0.58957 0.85140 1.00000
  Sm1 Sm 0.34424 0.94646 0.89164 1.00000
  Sm2 Sm 0.60225 0.76507 0.10209 1.00000
  Tm1 Tm 0.97326 0.35563 0.99666 1.00000
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