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Ce3Sm3Tm2

Alexandria ALEX

Alex-ID: agm009367484 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ce3Sm3Tm2
Alex-ID
agm009367484
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
244.24
ų
Cell a
12.6251
Å
Cell b
12.6251
Å
Cell c
12.6251
Å
α angle
164.23
°
β angle
153.45
°
γ angle
31.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Sm3Tm2
Ce
3.00 · 37.5%
Sm
3.00 · 37.5%
Tm
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
0.1173
eV/atom
Corrected total energy
-39.9769
eV
Raw total energy
-39.9769
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
19.4819
Total magnetisation
0.1806
μB

Additional Information

Prototype ID

A2B3C3_16_spg71

Decomposition

SmTm2 Ce Sm

Computed at

2024-05-28 17:35:20.416038

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: agm009367484).

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 agm009367484
data_agm009367484
_cell_length_a     12.62512
_cell_length_b     12.62512
_cell_length_c     12.62512
_cell_angle_alpha  164.23369
_cell_angle_beta   153.45363
_cell_angle_gamma  31.02407
_cell_volume       244.24130
_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 0.89494 0.89494 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.10506 0.10506 0.00000 1.00000
  Sm1 Sm 0.35985 0.35985 0.00000 1.00000
  Sm2 Sm 0.64015 0.64015 0.00000 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.22982 0.72982 0.50000 1.00000
  Tm2 Tm 0.77018 0.27018 0.50000 1.00000
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