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Sm8GaAs4

Alexandria ALEX

Alex-ID: agm097319201 · Space group: Pm (#6)

Basic Information

Formula
Sm8GaAs4
Alex-ID
agm097319201
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
364.43
ų
Cell a
4.0692
Å
Cell b
10.0658
Å
Cell c
10.6912
Å
α angle
56.33
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8GaAs4
Sm
8.00 · 61.5%
Ga
1.00 · 7.7%
As
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1843
eV/atom
Formation energy
-0.8511
eV/atom
Corrected total energy
-70.4797
eV
Raw total energy
-70.4797
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
11.2841
Total magnetisation
0.5378
μB

Additional Information

Prototype ID

AB4C8_1388_spg6

Decomposition

Sm3Ga2 Sm SmAs

Computed at

2025-06-15 12:20:36

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: agm097319201).

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 agm097319201
data_agm097319201
_cell_length_a     4.06923
_cell_length_b     10.06584
_cell_length_c     10.69116
_cell_angle_alpha  56.32563
_cell_angle_beta   90.00324
_cell_angle_gamma  90.02216
_cell_volume       364.43079
_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 0.61480 0.41129 0.08960 1.00000
  Sm2 Sm 0.61536 0.78882 0.16244 1.00000
  Sm3 Sm 0.11532 0.69157 0.50430 1.00000
  Sm4 Sm 0.11555 0.00335 0.82838 1.00000
  Sm5 Sm 0.61579 0.04001 0.35016 1.00000
  Sm6 Sm 0.11505 0.35010 0.40432 1.00000
  Sm7 Sm 0.61533 0.29660 0.82059 1.00000
  Sm8 Sm 0.61549 0.74116 0.78126 1.00000
  Ga1 Ga 0.11600 0.06699 0.10767 1.00000
  As1 As 0.11519 0.64463 0.06820 1.00000
  As2 As 0.11528 0.49534 0.83118 1.00000
  As3 As 0.61517 0.49990 0.47991 1.00000
  As4 As 0.11569 0.97024 0.57198 1.00000
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