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TbCe3(ErSb3)2

Alexandria ALEX

Alex-ID: agm004651302 · Space group: C2/m (#12)

Basic Information

Formula
TbCe3(ErSb3)2
Alex-ID
agm004651302
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
370.08
ų
Cell a
7.6855
Å
Cell b
7.6855
Å
Cell c
7.6748
Å
α angle
99.61
°
β angle
99.61
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe3(ErSb3)2
Tb
1.00 · 8.3%
Ce
3.00 · 25.0%
Er
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.0783
eV/atom
Corrected total energy
-69.2339
eV
Raw total energy
-69.2339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
19.8722
Total magnetisation
2.4094
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Tb3Ce4ErSb8 CeErSb2

Computed at

2022-06-29 00:41:56.699009

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: agm004651302).

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 agm004651302
data_agm004651302
_cell_length_a     7.68548
_cell_length_b     7.68548
_cell_length_c     7.67484
_cell_angle_alpha  99.61271
_cell_angle_beta   99.61271
_cell_angle_gamma  119.99237
_cell_volume       370.08437
_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 0.16585 0.83415 0.50000 1.00000
  Ce2 Ce 0.83415 0.16585 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.33300 0.66700 0.00000 1.00000
  Er2 Er 0.66700 0.33300 0.00000 1.00000
  Sb1 Sb 0.91901 0.58385 0.75728 1.00000
  Sb2 Sb 0.74520 0.74520 0.24174 1.00000
  Sb3 Sb 0.08099 0.41615 0.24272 1.00000
  Sb4 Sb 0.58385 0.91901 0.75728 1.00000
  Sb5 Sb 0.25480 0.25480 0.75826 1.00000
  Sb6 Sb 0.41615 0.08099 0.24272 1.00000
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