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Er3TmGa12

Alexandria ALEX

Alex-ID: agm005899208 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Er3TmGa12
Alex-ID
agm005899208
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
306.99
ų
Cell a
4.2459
Å
Cell b
4.2459
Å
Cell c
17.0290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3TmGa12
Er
3.00 · 18.8%
Tm
1.00 · 6.3%
Ga
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.5159
eV/atom
Corrected total energy
-62.7665
eV
Raw total energy
-62.7665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Er4TmGa15 ErTm4Ga15

Computed at

2023-07-21 06:21:31.279633

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: agm005899208).

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 agm005899208
data_agm005899208
_cell_length_a     4.24589
_cell_length_b     4.24589
_cell_length_c     17.02900
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       306.99126
_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
  Er1 Er 0.00000 0.00000 0.24963 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.75037 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.50000 0.50000 0.25004 1.00000
  Ga3 Ga 0.50000 0.50000 0.50000 1.00000
  Ga4 Ga 0.50000 0.50000 0.74996 1.00000
  Ga5 Ga 0.50000 0.00000 0.12449 1.00000
  Ga6 Ga 0.50000 0.00000 0.37482 1.00000
  Ga7 Ga 0.50000 0.00000 0.62518 1.00000
  Ga8 Ga 0.50000 0.00000 0.87551 1.00000
  Ga9 Ga 0.00000 0.50000 0.12449 1.00000
  Ga10 Ga 0.00000 0.50000 0.37482 1.00000
  Ga11 Ga 0.00000 0.50000 0.62518 1.00000
  Ga12 Ga 0.00000 0.50000 0.87551 1.00000
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