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Sm2AsH4

Alexandria ALEX

Alex-ID: agm006396459 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Sm2AsH4
Alex-ID
agm006396459
Elements
3
Sites
14
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
198.05
ų
Cell a
7.3910
Å
Cell b
7.3910
Å
Cell c
3.6255
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2AsH4
Sm
4.00 · 28.6%
As
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1971
eV/atom
Formation energy
-0.6300
eV/atom
Corrected total energy
-62.9305
eV
Raw total energy
-62.9305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3424
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_598_spg136

Decomposition

AsH9 SmH3 SmAs

Computed at

2024-02-27 15:25:14.813298

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: agm006396459).

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 agm006396459
data_agm006396459
_cell_length_a     7.39105
_cell_length_b     7.39105
_cell_length_c     3.62555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.05494
_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 0.72621 0.27379 0.00000 1.00000
  Sm2 Sm 0.27379 0.72621 0.00000 1.00000
  Sm3 Sm 0.77379 0.77379 0.50000 1.00000
  Sm4 Sm 0.22621 0.22621 0.50000 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  H1 H 0.17656 0.41644 0.00000 1.00000
  H2 H 0.82344 0.58356 0.00000 1.00000
  H3 H 0.91644 0.32344 0.50000 1.00000
  H4 H 0.08356 0.67656 0.50000 1.00000
  H5 H 0.67656 0.08356 0.50000 1.00000
  H6 H 0.32344 0.91644 0.50000 1.00000
  H7 H 0.41644 0.17656 0.00000 1.00000
  H8 H 0.58356 0.82344 0.00000 1.00000
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