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TbEr2(GaNi)3

Alexandria ALEX

Alex-ID: agm034296866 · Space group: Amm2 (#38)

Basic Information

Formula
TbEr2(GaNi)3
Alex-ID
agm034296866
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
159.82
ų
Cell a
6.9446
Å
Cell b
6.9446
Å
Cell c
3.8278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr2(GaNi)3
Tb
1.00 · 11.1%
Er
2.00 · 22.2%
Ga
3.00 · 33.3%
Ni
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.6374
eV/atom
Corrected total energy
-45.9339
eV
Raw total energy
-45.9339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
7.2957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_47_spg189

Decomposition

TbGaNi ErGaNi

Computed at

2025-01-02 18:10:46

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: agm034296866).

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 agm034296866
data_agm034296866
_cell_length_a     6.94464
_cell_length_b     6.94464
_cell_length_c     3.82778
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.03105
_cell_volume       159.82369
_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 0.41417 0.41417 0.50000 1.00000
  Er1 Er 0.58762 0.00039 0.50000 1.00000
  Er2 Er 0.00039 0.58762 0.50000 1.00000
  Ga1 Ga 0.75801 0.75801 0.00000 1.00000
  Ga2 Ga 0.24321 0.99853 0.00000 1.00000
  Ga3 Ga 0.99853 0.24321 0.00000 1.00000
  Ni1 Ni 0.66894 0.33231 0.00000 1.00000
  Ni2 Ni 0.33231 0.66894 0.00000 1.00000
  Ni3 Ni 0.99758 0.99758 0.50000 1.00000
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