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Tb2ErGa4

Alexandria ALEX

Alex-ID: agm012643071 · Space group: Immm (#71)

Basic Information

Formula
Tb2ErGa4
Alex-ID
agm012643071
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
160.09
ų
Cell a
9.6302
Å
Cell b
9.6302
Å
Cell c
9.6302
Å
α angle
155.25
°
β angle
154.62
°
γ angle
35.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2ErGa4
Tb
2.00 · 28.6%
Er
1.00 · 14.3%
Ga
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.6186
eV/atom
Corrected total energy
-30.2747
eV
Raw total energy
-30.2747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
5.2728
Total magnetisation
0.3527
μB

Additional Information

Prototype ID

AB2C4_593_spg12

Decomposition

Tb3Ga5 TbErGa2 ErGa

Computed at

2025-05-02 11:10:17

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: agm012643071).

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 agm012643071
data_agm012643071
_cell_length_a     9.63015
_cell_length_b     9.63015
_cell_length_c     9.63015
_cell_angle_alpha  155.24790
_cell_angle_beta   154.61753
_cell_angle_gamma  35.74801
_cell_volume       160.09423
_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
  Tb1 Tb 0.31503 0.31503 0.00000 1.00000
  Tb2 Tb 0.68497 0.68497 0.00000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Ga1 Ga 0.14532 0.14532 0.00000 1.00000
  Ga2 Ga 0.85468 0.85468 0.00000 1.00000
  Ga3 Ga 0.06629 0.56629 0.50000 1.00000
  Ga4 Ga 0.93371 0.43371 0.50000 1.00000
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