Navigation

HEAS Data Platform · Materials Science Database

TbCe2(ErBi2)3

Alexandria ALEX

Alex-ID: agm030209554 · Space group: C2/m (#12)

Basic Information

Formula
TbCe2(ErBi2)3
Alex-ID
agm030209554
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
388.66
ų
Cell a
7.8138
Å
Cell b
7.8138
Å
Cell c
7.7995
Å
α angle
80.38
°
β angle
99.62
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2(ErBi2)3
Tb
1.00 · 8.3%
Ce
2.00 · 16.7%
Er
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.8172
eV/atom
Corrected total energy
-63.2812
eV
Raw total energy
-63.2812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
13.3673
Total magnetisation
1.6655
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

TbEr3Bi4 CeBi

Computed at

2024-12-31 00:28:08

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: agm030209554).

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 agm030209554
data_agm030209554
_cell_length_a     7.81379
_cell_length_b     7.81379
_cell_length_c     7.79954
_cell_angle_alpha  80.38080
_cell_angle_beta   99.61920
_cell_angle_gamma  59.99286
_cell_volume       388.65912
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.33393 0.33393 0.00000 1.00000
  Ce2 Ce 0.66607 0.66607 0.00000 1.00000
  Er1 Er 0.16825 0.16825 0.50000 1.00000
  Er2 Er 0.83175 0.83175 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.41570 0.91488 0.25618 1.00000
  Bi2 Bi 0.24385 0.75615 0.74140 1.00000
  Bi3 Bi 0.58430 0.08512 0.74382 1.00000
  Bi4 Bi 0.08512 0.58430 0.25618 1.00000
  Bi5 Bi 0.75615 0.24385 0.25860 1.00000
  Bi6 Bi 0.91488 0.41570 0.74382 1.00000
Get direct link