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SrCe2SbAs2

Alexandria ALEX

Alex-ID: agm059854983 · Space group: P-3m1 (#164)

Basic Information

Formula
SrCe2SbAs2
Alex-ID
agm059854983
Elements
4
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
181.51
ų
Cell a
4.3878
Å
Cell b
4.3878
Å
Cell c
10.8864
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCe2SbAs2
Sr
1.00 · 16.7%
Ce
2.00 · 33.3%
Sb
1.00 · 16.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-1.2247
eV/atom
Corrected total energy
-34.3269
eV
Raw total energy
-34.3269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
8.8353
Total magnetisation
1.0549
μB

Additional Information

Prototype ID

ABC2D2_146_spg164

Decomposition

SrSb CeAs

Computed at

2025-04-13 21:06:25

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: agm059854983).

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 agm059854983
data_agm059854983
_cell_length_a     4.38779
_cell_length_b     4.38779
_cell_length_c     10.88639
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       181.51261
_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 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.33333 0.66667 0.67989 1.00000
  Ce2 Ce 0.66667 0.33333 0.32011 1.00000
  Sb1 Sb 0.00000 0.00000 0.50000 1.00000
  As1 As 0.33333 0.66667 0.18222 1.00000
  As2 As 0.66667 0.33333 0.81778 1.00000
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