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BaCe(SnSe3)2

Alexandria ALEX

Alex-ID: agm005281375 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
BaCe(SnSe3)2
Alex-ID
agm005281375
Elements
4
Sites
40
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
1,125.97
ų
Cell a
4.2345
Å
Cell b
21.1286
Å
Cell c
12.5850
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCe(SnSe3)2
Ba
4.00 · 10.0%
Ce
4.00 · 10.0%
Sn
8.00 · 20.0%
Se
24.00 · 60.0%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
-1.0927
eV/atom
Corrected total energy
-190.9335
eV
Raw total energy
-190.9335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
29.0736
Total magnetisation
3.2538
μB

Additional Information

Prototype ID

ABC2D6_158_spg26

Decomposition

Ce2Se5 Ba2SnSe4 SnSe

Computed at

2024-10-09 03:21:04

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: agm005281375).

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 agm005281375
data_agm005281375
_cell_length_a     4.23451
_cell_length_b     21.12856
_cell_length_c     12.58505
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1125.97313
_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
  Ba1 Ba 0.50000 0.07581 0.31458 1.00000
  Ba2 Ba 0.50000 0.92419 0.81458 1.00000
  Ba3 Ba 0.50000 0.36326 0.75645 1.00000
  Ba4 Ba 0.50000 0.63674 0.25645 1.00000
  Ce1 Ce 0.50000 0.12072 0.67884 1.00000
  Ce2 Ce 0.50000 0.87928 0.17884 1.00000
  Ce3 Ce 0.50000 0.57966 0.88117 1.00000
  Ce4 Ce 0.50000 0.42034 0.38117 1.00000
  Sn1 Sn 0.50000 0.24972 0.09654 1.00000
  Sn2 Sn 0.50000 0.75028 0.59654 1.00000
  Sn3 Sn 0.00000 0.09058 0.99329 1.00000
  Sn4 Sn 0.00000 0.90942 0.49329 1.00000
  Sn5 Sn 0.00000 0.25037 0.50121 1.00000
  Sn6 Sn 0.00000 0.74963 0.00121 1.00000
  Sn7 Sn 0.00000 0.57643 0.55199 1.00000
  Sn8 Sn 0.00000 0.42357 0.05199 1.00000
  Se1 Se 0.50000 0.01145 0.05863 1.00000
  Se2 Se 0.50000 0.98855 0.55863 1.00000
  Se3 Se 0.50000 0.16680 0.91538 1.00000
  Se4 Se 0.50000 0.83320 0.41538 1.00000
  Se5 Se 0.50000 0.50454 0.59580 1.00000
  Se6 Se 0.50000 0.49546 0.09580 1.00000
  Se7 Se 0.50000 0.73225 0.87668 1.00000
  Se8 Se 0.50000 0.26775 0.37668 1.00000
  Se9 Se 0.00000 0.04370 0.78524 1.00000
  Se10 Se 0.00000 0.95630 0.28524 1.00000
  Se11 Se 0.00000 0.12104 0.50257 1.00000
  Se12 Se 0.00000 0.87896 0.00257 1.00000
  Se13 Se 0.00000 0.16220 0.17344 1.00000
  Se14 Se 0.00000 0.83780 0.67344 1.00000
  Se15 Se 0.00000 0.23021 0.70767 1.00000
  Se16 Se 0.00000 0.76979 0.20767 1.00000
  Se17 Se 0.00000 0.31543 0.95215 1.00000
  Se18 Se 0.00000 0.68457 0.45215 1.00000
  Se19 Se 0.00000 0.37867 0.54297 1.00000
  Se20 Se 0.00000 0.62133 0.04297 1.00000
  Se21 Se 0.00000 0.47791 0.85051 1.00000
  Se22 Se 0.00000 0.52209 0.35051 1.00000
  Se23 Se 0.00000 0.63784 0.74120 1.00000
  Se24 Se 0.00000 0.36216 0.24120 1.00000
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