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TbCe3(PmSb3)2

Alexandria ALEX

Alex-ID: agm004651306 · Space group: C2/m (#12)

Basic Information

Formula
TbCe3(PmSb3)2
Alex-ID
agm004651306
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.91
ų
Cell a
7.7617
Å
Cell b
7.7617
Å
Cell c
7.7640
Å
α angle
99.60
°
β angle
99.60
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe3(PmSb3)2
Tb
1.00 · 8.3%
Ce
3.00 · 25.0%
Pm
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.1112
eV/atom
Corrected total energy
-70.0038
eV
Raw total energy
-70.0038
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
20.1711
Total magnetisation
2.3521
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Ce2PmSb3 CePmSb2 Tb2CeSb3

Computed at

2022-06-29 00:40:40.264199

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: agm004651306).

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 agm004651306
data_agm004651306
_cell_length_a     7.76169
_cell_length_b     7.76169
_cell_length_c     7.76398
_cell_angle_alpha  99.59592
_cell_angle_beta   99.59592
_cell_angle_gamma  119.99511
_cell_volume       381.91466
_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 0.16794 0.83206 0.50000 1.00000
  Ce2 Ce 0.83206 0.16794 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Pm1 Pm 0.33379 0.66621 0.00000 1.00000
  Pm2 Pm 0.66621 0.33379 0.00000 1.00000
  Sb1 Sb 0.91739 0.58716 0.75150 1.00000
  Sb2 Sb 0.75349 0.75349 0.24999 1.00000
  Sb3 Sb 0.08261 0.41284 0.24850 1.00000
  Sb4 Sb 0.58716 0.91739 0.75150 1.00000
  Sb5 Sb 0.24651 0.24651 0.75001 1.00000
  Sb6 Sb 0.41284 0.08261 0.24850 1.00000
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