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YTmGa4

Alexandria ALEX

Alex-ID: agm005759959 · Space group: Imm2 (#44)

Basic Information

Formula
YTmGa4
Alex-ID
agm005759959
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
120.81
ų
Cell a
4.2391
Å
Cell b
5.7780
Å
Cell c
5.7780
Å
α angle
73.91
°
β angle
68.48
°
γ angle
68.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTmGa4
Y
1.00 · 16.7%
Tm
1.00 · 16.7%
Ga
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.6236
eV/atom
Corrected total energy
-26.7937
eV
Raw total energy
-26.7937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0501
eV
DOS at Fermi level
3.0360
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1196_spg71

Decomposition

TmGa2 YGa2

Computed at

2023-07-28 08:49:57.294791

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: agm005759959).

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 agm005759959
data_agm005759959
_cell_length_a     4.23906
_cell_length_b     5.77800
_cell_length_c     5.77800
_cell_angle_alpha  73.91130
_cell_angle_beta   68.47992
_cell_angle_gamma  68.47992
_cell_volume       120.80562
_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
  Y1 Y 0.44019 0.05981 0.05981 1.00000
  Tm1 Tm 0.56126 0.43874 0.43874 1.00000
  Ga1 Ga 0.16052 0.63860 0.04036 1.00000
  Ga2 Ga 0.83875 0.85813 0.46436 1.00000
  Ga3 Ga 0.83875 0.46436 0.85813 1.00000
  Ga4 Ga 0.16052 0.04036 0.63860 1.00000
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