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Ce5SmAs6

Alexandria ALEX

Alex-ID: agm003677556 · Space group: C2/m (#12)

Basic Information

Formula
Ce5SmAs6
Alex-ID
agm003677556
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.35
ų
Cell a
7.3054
Å
Cell b
7.3051
Å
Cell c
7.3055
Å
α angle
60.00
°
β angle
80.41
°
γ angle
70.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5SmAs6
Ce
5.00 · 41.7%
Sm
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-1.4422
eV/atom
Corrected total energy
-79.5966
eV
Raw total energy
-79.5966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
26.0481
Total magnetisation
3.5600
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Ce2SmAs3 CeAs

Computed at

2022-04-09 19:36:47.414278

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: agm003677556).

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 agm003677556
data_agm003677556
_cell_length_a     7.30543
_cell_length_b     7.30511
_cell_length_c     7.30553
_cell_angle_alpha  60.00192
_cell_angle_beta   80.40926
_cell_angle_gamma  70.53457
_cell_volume       318.34824
_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 0.16649 0.66702 1.00000
  Ce2 Ce 1.00000 0.33328 0.33343 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Ce4 Ce 0.00000 0.66672 0.66657 1.00000
  Ce5 Ce 0.50000 0.83351 0.33298 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  As1 As 0.74968 0.08346 0.33445 1.00000
  As2 As 0.25032 0.58209 0.33445 1.00000
  As3 As 0.25068 0.25091 1.00000 1.00000
  As4 As 0.74932 0.74909 0.00000 1.00000
  As5 As 0.74968 0.41791 0.66555 1.00000
  As6 As 0.25032 0.91654 0.66555 1.00000
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