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SmTcSbH2

Alexandria ALEX

Alex-ID: agm007458455 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
SmTcSbH2
Alex-ID
agm007458455
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
142.09
ų
Cell a
5.8210
Å
Cell b
5.8210
Å
Cell c
6.2839
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTcSbH2
Sm
2.00 · 20.0%
Tc
2.00 · 20.0%
Sb
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.5375
eV/atom
Corrected total energy
-56.7577
eV
Raw total energy
-56.7577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0613
eV
DOS at Fermi level
3.6863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_26_spg63

Decomposition

Sm2Sb5 Tc4H3 SmH3 SmSb

Computed at

2025-03-29 06:44:42

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: agm007458455).

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 agm007458455
data_agm007458455
_cell_length_a     5.82101
_cell_length_b     5.82101
_cell_length_c     6.28387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.13779
_cell_volume       142.09271
_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 0.29484 0.70516 0.25000 1.00000
  Sm2 Sm 0.70516 0.29484 0.75000 1.00000
  Tc1 Tc 0.00000 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.57752 0.42248 0.25000 1.00000
  Sb2 Sb 0.42248 0.57752 0.75000 1.00000
  H1 H 0.83757 0.16243 0.43840 1.00000
  H2 H 0.16243 0.83757 0.56160 1.00000
  H3 H 0.83757 0.16243 0.06160 1.00000
  H4 H 0.16243 0.83757 0.93840 1.00000
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