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SmTmGa4

Alexandria ALEX

Alex-ID: agm005762995 · Space group: Imm2 (#44)

Basic Information

Formula
SmTmGa4
Alex-ID
agm005762995
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
123.65
ų
Cell a
4.2723
Å
Cell b
5.8220
Å
Cell c
5.8220
Å
α angle
74.04
°
β angle
68.47
°
γ angle
68.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmTmGa4
Sm
1.00 · 16.7%
Tm
1.00 · 16.7%
Ga
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0256
eV/atom
Formation energy
-0.6158
eV/atom
Corrected total energy
-25.0073
eV
Raw total energy
-25.0073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1531
eV
DOS at Fermi level
3.2784
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1196_spg71

Decomposition

TmGa2 SmGa2

Computed at

2023-07-28 08:38:46.070707

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: agm005762995).

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 agm005762995
data_agm005762995
_cell_length_a     4.27227
_cell_length_b     5.82195
_cell_length_c     5.82195
_cell_angle_alpha  74.03540
_cell_angle_beta   68.47480
_cell_angle_gamma  68.47479
_cell_volume       123.65369
_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 0.44159 0.05841 0.05841 1.00000
  Tm1 Tm 0.56196 0.43804 0.43804 1.00000
  Ga1 Ga 0.16058 0.63767 0.04118 1.00000
  Ga2 Ga 0.83765 0.85604 0.46867 1.00000
  Ga3 Ga 0.83765 0.46867 0.85604 1.00000
  Ga4 Ga 0.16058 0.04118 0.63767 1.00000
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