Navigation

HEAS Data Platform · Materials Science Database

TbCe2Co3

Alexandria ALEX

Alex-ID: agm015405147 · Space group: P2_1/m (#11)

Basic Information

Formula
TbCe2Co3
Alex-ID
agm015405147
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
235.96
ų
Cell a
3.8936
Å
Cell b
11.1480
Å
Cell c
5.7547
Å
α angle
90.00
°
β angle
109.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2Co3
Tb
2.00 · 16.7%
Ce
4.00 · 33.3%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.2410
eV/atom
Corrected total energy
-78.6344
eV
Raw total energy
-78.6344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
11.1891
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1029_spg15

Decomposition

Tb2CeCo2 Ce2Co3 CeCo

Computed at

2025-04-15 05:12:45

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: agm015405147).

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 agm015405147
data_agm015405147
_cell_length_a     3.89357
_cell_length_b     11.14799
_cell_length_c     5.75474
_cell_angle_alpha  90.00000
_cell_angle_beta   109.15488
_cell_angle_gamma  90.00000
_cell_volume       235.95778
_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 0.25926 0.75000 0.79869 1.00000
  Tb2 Tb 0.74074 0.25000 0.20131 1.00000
  Ce1 Ce 0.93615 0.58348 0.24162 1.00000
  Ce2 Ce 0.93615 0.91652 0.24162 1.00000
  Ce3 Ce 0.06385 0.08348 0.75838 1.00000
  Ce4 Ce 0.06385 0.41652 0.75838 1.00000
  Co1 Co 0.68108 0.57281 0.67100 1.00000
  Co2 Co 0.58919 0.75000 0.35449 1.00000
  Co3 Co 0.68108 0.92719 0.67100 1.00000
  Co4 Co 0.31892 0.07281 0.32900 1.00000
  Co5 Co 0.41081 0.25000 0.64551 1.00000
  Co6 Co 0.31892 0.42719 0.32900 1.00000
Get direct link