Navigation

HEAS Data Platform · Materials Science Database

CePr3(TmBi3)2

Alexandria ALEX

Alex-ID: agm031781908 · Space group: C2/m (#12)

Basic Information

Formula
CePr3(TmBi3)2
Alex-ID
agm031781908
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.04
ų
Cell a
10.2005
Å
Cell b
10.2005
Å
Cell c
9.1264
Å
α angle
77.04
°
β angle
102.96
°
γ angle
154.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr3(TmBi3)2
Ce
1.00 · 8.3%
Pr
3.00 · 25.0%
Tm
2.00 · 16.7%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.8656
eV/atom
Corrected total energy
-62.9012
eV
Raw total energy
-62.9012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0263
eV
DOS at Fermi level
7.3133
Total magnetisation
0.7182
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CePr5Bi6 CePr2Bi3 TmBi

Computed at

2025-01-22 08:56:52

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: agm031781908).

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 agm031781908
data_agm031781908
_cell_length_a     10.20051
_cell_length_b     10.20051
_cell_length_c     9.12640
_cell_angle_alpha  77.03973
_cell_angle_beta   102.96027
_cell_angle_gamma  154.07363
_cell_volume       404.03824
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.83380 0.16620 0.66889 1.00000
  Pr3 Pr 0.16620 0.83380 0.33111 1.00000
  Tm1 Tm 0.83224 0.16776 0.16571 1.00000
  Tm2 Tm 0.16776 0.83224 0.83429 1.00000
  Bi1 Bi 0.33411 0.66589 0.40835 1.00000
  Bi2 Bi 0.66967 0.33033 0.07487 1.00000
  Bi3 Bi 0.66589 0.33411 0.59165 1.00000
  Bi4 Bi 0.00380 0.99620 0.74853 1.00000
  Bi5 Bi 0.99620 0.00380 0.25147 1.00000
  Bi6 Bi 0.33033 0.66967 0.92513 1.00000
Get direct link