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Ce2SnAs4

Alexandria ALEX

Alex-ID: agm003450776 · Space group: P-4m2 (#115)

Alexandria Database API

Basic Information

Formula
Ce2SnAs4
Alex-ID
agm003450776
Elements
3
Sites
7
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
175.36
ų
Cell a
3.9935
Å
Cell b
3.9935
Å
Cell c
10.9957
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SnAs4
Ce
2.00 · 28.6%
Sn
1.00 · 14.3%
As
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-0.7793
eV/atom
Corrected total energy
-39.9235
eV
Raw total energy
-39.9235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
10.3130
Total magnetisation
1.2697
μB

Additional Information

Prototype ID

AB2C4_181_spg115

Decomposition

CeAs2 Ce3As4 Sn4As3

Computed at

2022-02-16 01:40:44.037329

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: agm003450776).

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 agm003450776
data_agm003450776
_cell_length_a     3.99348
_cell_length_b     3.99348
_cell_length_c     10.99574
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       175.35925
_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 0.71220 1.00000
  Ce2 Ce 0.00000 0.50000 0.28780 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.19817 1.00000
  As2 As 0.00000 0.50000 0.80183 1.00000
  As3 As 0.50000 0.50000 0.50000 1.00000
  As4 As 0.00000 0.00000 0.50000 1.00000
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