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Ce2Sm(TmBi2)3

Alexandria ALEX

Alex-ID: agm004622397 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Sm(TmBi2)3
Alex-ID
agm004622397
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.50
ų
Cell a
4.5199
Å
Cell b
9.0098
Å
Cell c
10.0744
Å
α angle
102.70
°
β angle
102.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sm(TmBi2)3
Ce
2.00 · 16.7%
Sm
1.00 · 8.3%
Tm
3.00 · 25.0%
Bi
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-0.8094
eV/atom
Corrected total energy
-63.0044
eV
Raw total energy
-63.0044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4132
Total magnetisation
1.6299
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeTmBi2 CeSm2Bi3 TmBi

Computed at

2022-06-26 21:16:24.307589

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: agm004622397).

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 agm004622397
data_agm004622397
_cell_length_a     4.51988
_cell_length_b     9.00983
_cell_length_c     10.07444
_cell_angle_alpha  102.70128
_cell_angle_beta   102.96314
_cell_angle_gamma  90.00000
_cell_volume       389.50065
_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 0.83388 0.66770 0.66777 1.00000
  Ce2 Ce 0.16612 0.33230 0.33223 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.83358 0.16612 0.66716 1.00000
  Tm3 Tm 0.16642 0.83388 0.33284 1.00000
  Bi1 Bi 0.33147 0.92242 0.66294 1.00000
  Bi2 Bi 0.66452 0.58898 0.32904 1.00000
  Bi3 Bi 0.66853 0.07758 0.33706 1.00000
  Bi4 Bi 0.99773 0.25476 0.99547 1.00000
  Bi5 Bi 0.00227 0.74524 0.00453 1.00000
  Bi6 Bi 0.33548 0.41102 0.67096 1.00000
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