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Ce2Sm(UAs2)3

Alexandria ALEX

Alex-ID: agm028902206 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Sm(UAs2)3
Alex-ID
agm028902206
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.79
ų
Cell a
9.3340
Å
Cell b
9.3340
Å
Cell c
8.3768
Å
α angle
75.73
°
β angle
75.73
°
γ angle
25.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Sm(UAs2)3
Ce
2.00 · 16.7%
Sm
1.00 · 8.3%
U
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.0888
eV/atom
Corrected total energy
-91.4188
eV
Raw total energy
-91.4188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
24.6075
Total magnetisation
8.8908
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

CeAs SmUAs2 UAs

Computed at

2024-08-05 08:42:13.264186

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: agm028902206).

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 agm028902206
data_agm028902206
_cell_length_a     9.33397
_cell_length_b     9.33397
_cell_length_c     8.37684
_cell_angle_alpha  75.73231
_cell_angle_beta   75.73231
_cell_angle_gamma  25.48163
_cell_volume       303.79431
_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 0.16641 0.16641 0.16729 1.00000
  Ce2 Ce 0.83359 0.83359 0.83271 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.16662 0.16662 0.66646 1.00000
  U3 U 0.83338 0.83338 0.33354 1.00000
  As1 As 0.66844 0.66844 0.42161 1.00000
  As2 As 0.33527 0.33527 0.08806 1.00000
  As3 As 0.33156 0.33156 0.57839 1.00000
  As4 As 0.00202 0.00202 0.75506 1.00000
  As5 As 0.99798 0.99798 0.24494 1.00000
  As6 As 0.66473 0.66473 0.91194 1.00000
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