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TbLu2Co

Alexandria ALEX

Alex-ID: agm078902843 · Space group: Pnma (#62)

Basic Information

Formula
TbLu2Co
Alex-ID
agm078902843
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
390.04
ų
Cell a
6.1789
Å
Cell b
6.8828
Å
Cell c
9.1714
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbLu2Co
Tb
4.00 · 25.0%
Lu
8.00 · 50.0%
Co
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1917
eV/atom
Corrected total energy
-86.2593
eV
Raw total energy
-86.2593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
17.1629
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2_50_spg62

Decomposition

TbLu2Co

Computed at

2025-01-09 05:26:27

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: agm078902843).

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 agm078902843
data_agm078902843
_cell_length_a     6.17887
_cell_length_b     6.88285
_cell_length_c     9.17143
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       390.04438
_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 0.36303 0.04140 0.25000 1.00000
  Tb2 Tb 0.63697 0.95860 0.75000 1.00000
  Tb3 Tb 0.86303 0.45860 0.75000 1.00000
  Tb4 Tb 0.13697 0.54140 0.25000 1.00000
  Lu1 Lu 0.82425 0.17332 0.06734 1.00000
  Lu2 Lu 0.17575 0.82668 0.93266 1.00000
  Lu3 Lu 0.32425 0.32668 0.93266 1.00000
  Lu4 Lu 0.67575 0.67332 0.06734 1.00000
  Lu5 Lu 0.67575 0.67332 0.43266 1.00000
  Lu6 Lu 0.32425 0.32668 0.56734 1.00000
  Lu7 Lu 0.17575 0.82668 0.56734 1.00000
  Lu8 Lu 0.82425 0.17332 0.43266 1.00000
  Co1 Co 0.04933 0.11384 0.75000 1.00000
  Co2 Co 0.95067 0.88616 0.25000 1.00000
  Co3 Co 0.54933 0.38616 0.25000 1.00000
  Co4 Co 0.45067 0.61384 0.75000 1.00000
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