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CePr(TmBi2)2

Alexandria ALEX

Alex-ID: agm035916334 · Space group: Imma (#74)

Basic Information

Formula
CePr(TmBi2)2
Alex-ID
agm035916334
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
525.41
ų
Cell a
9.0564
Å
Cell b
9.0564
Å
Cell c
9.0564
Å
α angle
119.97
°
β angle
119.98
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr(TmBi2)2
Ce
2.00 · 12.5%
Pr
2.00 · 12.5%
Tm
4.00 · 25.0%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-0.8252
eV/atom
Corrected total energy
-83.5733
eV
Raw total energy
-83.5733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
15.5354
Total magnetisation
1.6425
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

CeTmBi2 CePr2Bi3 TmBi

Computed at

2025-01-14 10:28:04

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: agm035916334).

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 agm035916334
data_agm035916334
_cell_length_a     9.05638
_cell_length_b     9.05638
_cell_length_c     9.05638
_cell_angle_alpha  119.97430
_cell_angle_beta   119.98092
_cell_angle_gamma  90.03878
_cell_volume       525.40671
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.24536 0.25203 0.50667 1.00000
  Bi2 Bi 0.24536 0.73870 0.99333 1.00000
  Bi3 Bi 0.75464 0.26130 0.00667 1.00000
  Bi4 Bi 0.75464 0.74797 0.49333 1.00000
  Bi5 Bi 0.24370 0.25307 0.99064 1.00000
  Bi6 Bi 0.76243 0.25307 0.50936 1.00000
  Bi7 Bi 0.23757 0.74693 0.49064 1.00000
  Bi8 Bi 0.75630 0.74693 0.00936 1.00000
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