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TbCe2(PmBi2)3

Alexandria ALEX

Alex-ID: agm042113545 · Space group: C2/m (#12)

Basic Information

Formula
TbCe2(PmBi2)3
Alex-ID
agm042113545
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.58
ų
Cell a
7.9172
Å
Cell b
7.9172
Å
Cell c
7.9247
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2(PmBi2)3
Tb
1.00 · 8.3%
Ce
2.00 · 16.7%
Pm
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.8832
eV/atom
Corrected total energy
-64.6363
eV
Raw total energy
-64.6363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
13.2727
Total magnetisation
1.6206
μB

Additional Information

Prototype ID

AB2C3D6_529_spg12

Decomposition

Tb2CeBi3 CePm2Bi3

Computed at

2025-01-14 10:01:46

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: agm042113545).

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 agm042113545
data_agm042113545
_cell_length_a     7.91722
_cell_length_b     7.91722
_cell_length_c     7.92466
_cell_angle_alpha  80.40825
_cell_angle_beta   99.59175
_cell_angle_gamma  59.99647
_cell_volume       405.57880
_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 0.50000 1.00000
  Ce1 Ce 0.33379 0.33379 0.50000 1.00000
  Ce2 Ce 0.66621 0.66621 0.50000 1.00000
  Pm1 Pm 0.16795 0.16795 0.00000 1.00000
  Pm2 Pm 0.83205 0.83205 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.41306 0.91787 0.74698 1.00000
  Bi2 Bi 0.24754 0.75246 0.25093 1.00000
  Bi3 Bi 0.58694 0.08213 0.25302 1.00000
  Bi4 Bi 0.08213 0.58694 0.74698 1.00000
  Bi5 Bi 0.75246 0.24754 0.74907 1.00000
  Bi6 Bi 0.91787 0.41306 0.25302 1.00000
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