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Tb3(TlCo)2

Alexandria ALEX

Alex-ID: agm010055801 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tb3(TlCo)2
Alex-ID
agm010055801
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
161.91
ų
Cell a
11.0349
Å
Cell b
11.0349
Å
Cell c
3.8670
Å
α angle
90.00
°
β angle
90.00
°
γ angle
159.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(TlCo)2
Tb
3.00 · 42.9%
Tl
2.00 · 28.6%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-0.2951
eV/atom
Corrected total energy
-34.9430
eV
Raw total energy
-34.9430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.1122
Total magnetisation
1.3953
μB

Additional Information

Prototype ID

A2B2C3_1640_spg2

Decomposition

Tb2TlCo2 TbTl

Computed at

2024-03-04 08:19:08.302046

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: agm010055801).

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 agm010055801
data_agm010055801
_cell_length_a     11.03487
_cell_length_b     11.03487
_cell_length_c     3.86700
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  159.88917
_cell_volume       161.90534
_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 0.17738 0.82262 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.82262 0.17738 0.00000 1.00000
  Tl1 Tl 0.41196 0.58804 0.50000 1.00000
  Tl2 Tl 0.58804 0.41196 0.50000 1.00000
  Co1 Co 0.27618 0.72382 0.50000 1.00000
  Co2 Co 0.72382 0.27618 0.50000 1.00000
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