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SrCe2SmAs4

Alexandria ALEX

Alex-ID: agm004862291 · Space group: P2/m (#10)

Basic Information

Formula
SrCe2SmAs4
Alex-ID
agm004862291
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
221.56
ų
Cell a
4.2754
Å
Cell b
7.3905
Å
Cell c
7.4356
Å
α angle
70.57
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe2SmAs4
Sr
1.00 · 12.5%
Ce
2.00 · 25.0%
Sm
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-1.3753
eV/atom
Corrected total energy
-47.8813
eV
Raw total energy
-47.8813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
7.9415
Total magnetisation
0.9594
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ce2SmAs3 CeSm2As3 SrCeAs2

Computed at

2022-07-13 07:48:03.074891

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: agm004862291).

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 agm004862291
data_agm004862291
_cell_length_a     4.27539
_cell_length_b     7.39049
_cell_length_c     7.43560
_cell_angle_alpha  70.57055
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       221.56466
_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
  Sr1 Sr 0.50000 0.50000 1.00000 1.00000
  Ce1 Ce 0.00000 0.00000 1.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.49999 0.50000 1.00000
  As1 As 0.00000 0.76794 0.73512 1.00000
  As2 As 1.00000 0.23206 0.26488 1.00000
  As3 As 0.50000 0.75855 0.25524 1.00000
  As4 As 0.50000 0.24145 0.74476 1.00000
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