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TbMg3Co

Alexandria ALEX

Alex-ID: agm005880892 · Space group: P2_1/m (#11)

Basic Information

Formula
TbMg3Co
Alex-ID
agm005880892
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
212.99
ų
Cell a
5.2193
Å
Cell b
5.8383
Å
Cell c
7.7944
Å
α angle
90.00
°
β angle
116.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbMg3Co
Tb
2.00 · 20.0%
Mg
6.00 · 60.0%
Co
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.0594
eV/atom
Corrected total energy
-33.6736
eV
Raw total energy
-33.6736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
6.6902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1160_spg11

Decomposition

Tb2Mg3Co2 Mg

Computed at

2023-07-04 15:27:23.905268

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: agm005880892).

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 agm005880892
data_agm005880892
_cell_length_a     5.21926
_cell_length_b     5.83826
_cell_length_c     7.79442
_cell_angle_alpha  90.00075
_cell_angle_beta   116.26483
_cell_angle_gamma  90.00008
_cell_volume       212.98595
_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 0.71717 0.94762 0.86794 1.00000
  Tb2 Tb 0.31715 0.44761 0.69265 1.00000
  Mg1 Mg 0.90569 0.44762 0.17107 1.00000
  Mg2 Mg 0.12863 0.94761 0.38953 1.00000
  Mg3 Mg 0.70860 0.20108 0.49310 1.00000
  Mg4 Mg 0.70860 0.69414 0.49311 1.00000
  Mg5 Mg 0.32571 0.70109 0.06748 1.00000
  Mg6 Mg 0.32571 0.19415 0.06748 1.00000
  Co1 Co 0.88595 0.44761 0.81281 1.00000
  Co2 Co 0.14836 0.94762 0.74778 1.00000
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