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TbGa4CoPd2

Alexandria ALEX

Alex-ID: agm004801792 · Space group: R-3m (#166)

Basic Information

Formula
TbGa4CoPd2
Alex-ID
agm004801792
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.35
ų
Cell a
4.2322
Å
Cell b
4.2322
Å
Cell c
8.9371
Å
α angle
76.30
°
β angle
76.30
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbGa4CoPd2
Tb
1.00 · 12.5%
Ga
4.00 · 50.0%
Co
1.00 · 12.5%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-0.5459
eV/atom
Corrected total energy
-38.6259
eV
Raw total energy
-38.6259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
4.5856
Total magnetisation
0.5185
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

TbGa2Pd GaCo GaPd

Computed at

2022-07-13 13:50:58.402687

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: agm004801792).

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 agm004801792
data_agm004801792
_cell_length_a     4.23220
_cell_length_b     4.23220
_cell_length_c     8.93715
_cell_angle_alpha  76.30366
_cell_angle_beta   76.30366
_cell_angle_gamma  60.00000
_cell_volume       133.34973
_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 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.40080 0.40080 0.79761 1.00000
  Ga2 Ga 0.86443 0.86443 0.40670 1.00000
  Ga3 Ga 0.13557 0.13557 0.59330 1.00000
  Ga4 Ga 0.59920 0.59920 0.20239 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.76208 0.76208 0.71377 1.00000
  Pd2 Pd 0.23792 0.23792 0.28623 1.00000
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