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Tm5(SbH)2

Alexandria ALEX

Alex-ID: agm006529348 · Space group: Imma (#74)

Basic Information

Formula
Tm5(SbH)2
Alex-ID
agm006529348
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
400.91
ų
Cell a
9.5859
Å
Cell b
9.5859
Å
Cell c
9.5859
Å
α angle
141.92
°
β angle
131.67
°
γ angle
63.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5(SbH)2
Tm
10.00 · 55.6%
Sb
4.00 · 22.2%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2325
eV/atom
Formation energy
-0.5400
eV/atom
Corrected total energy
-83.8839
eV
Raw total energy
-83.8839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

Tm5Sb3 Tm TmH2

Computed at

2024-02-27 04:18:21

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: agm006529348).

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 agm006529348
data_agm006529348
_cell_length_a     9.58592
_cell_length_b     9.58592
_cell_length_c     9.58592
_cell_angle_alpha  141.91852
_cell_angle_beta   131.67449
_cell_angle_gamma  63.12585
_cell_volume       400.90870
_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 0.28015 0.78015 0.00000 1.00000
  Tm2 Tm 0.71985 0.71985 0.50000 1.00000
  Tm3 Tm 0.28015 0.28015 0.50000 1.00000
  Tm4 Tm 0.71985 0.21985 0.00000 1.00000
  Tm5 Tm 0.27821 0.36258 0.91564 1.00000
  Tm6 Tm 0.72179 0.63742 0.08436 1.00000
  Tm7 Tm 0.94694 0.86258 0.08436 1.00000
  Tm8 Tm 0.05306 0.13742 0.91564 1.00000
  Tm9 Tm 0.50000 0.00000 0.00000 1.00000
  Tm10 Tm 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.34191 0.87571 0.46620 1.00000
  Sb2 Sb 0.65809 0.12429 0.53380 1.00000
  Sb3 Sb 0.90952 0.37571 0.53380 1.00000
  Sb4 Sb 0.09048 0.62429 0.46620 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
  H3 H 0.29972 0.25000 0.04972 1.00000
  H4 H 0.70028 0.75000 0.95028 1.00000
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