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Tb4MgCo2

Alexandria ALEX

Alex-ID: agm095983235 · Space group: P-1 (#2)

Basic Information

Formula
Tb4MgCo2
Alex-ID
agm095983235
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
176.77
ų
Cell a
3.8611
Å
Cell b
5.2292
Å
Cell c
9.0962
Å
α angle
74.52
°
β angle
87.58
°
γ angle
87.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4MgCo2
Tb
4.00 · 57.1%
Mg
1.00 · 14.3%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1457
eV/atom
Formation energy
-0.0168
eV/atom
Corrected total energy
-34.4890
eV
Raw total energy
-34.4890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0725
eV
DOS at Fermi level
3.6672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_6187_spg10

Decomposition

Tb4Mg3Co2 Tb12MgCo6

Computed at

2025-04-10 22:10:41

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: agm095983235).

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 agm095983235
data_agm095983235
_cell_length_a     3.86106
_cell_length_b     5.22918
_cell_length_c     9.09618
_cell_angle_alpha  74.52267
_cell_angle_beta   87.57826
_cell_angle_gamma  87.87591
_cell_volume       176.77201
_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 0.51371 0.09262 0.79980 1.00000
  Tb2 Tb 0.97220 0.31430 0.37226 1.00000
  Tb3 Tb 0.02780 0.68570 0.62774 1.00000
  Tb4 Tb 0.48629 0.90738 0.20020 1.00000
  Mg1 Mg 0.00000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
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