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CeSm2As3

Alexandria ALEX

Alex-ID: agm005653950 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
CeSm2As3
Alex-ID
agm005653950
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
158.73
ų
Cell a
4.2166
Å
Cell b
5.9567
Å
Cell c
7.2975
Å
α angle
114.09
°
β angle
106.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm2As3
Ce
1.00 · 16.7%
Sm
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.4998
eV/atom
Corrected total energy
-38.3284
eV
Raw total energy
-38.3284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
6.0042
Total magnetisation
0.6159
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

CeSm2As3

Computed at

2023-08-07 04:31:49.850398

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: agm005653950).

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 agm005653950
data_agm005653950
_cell_length_a     4.21659
_cell_length_b     5.95672
_cell_length_c     7.29755
_cell_angle_alpha  114.08752
_cell_angle_beta   106.79800
_cell_angle_gamma  90.00000
_cell_volume       158.72648
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.16707 0.66694 0.33389 1.00000
  Sm2 Sm 0.83293 0.33306 0.66611 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.16467 0.16475 0.32950 1.00000
  As3 As 0.83533 0.83525 0.67050 1.00000
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