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BaCeSn

Alexandria ALEX

Alex-ID: agm002243648 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
BaCeSn
Alex-ID
agm002243648
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
436.15
ų
Cell a
4.6007
Å
Cell b
9.0699
Å
Cell c
10.4523
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCeSn
Ba
4.00 · 33.3%
Ce
4.00 · 33.3%
Sn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1282
eV/atom
Formation energy
-0.4239
eV/atom
Corrected total energy
-52.5250
eV
Raw total energy
-52.5250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
22.2130
Total magnetisation
2.7586
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

Ce3Sn Ba2Sn Ce5Sn4

Computed at

2018-12-07 18:44:51

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: agm002243648).

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 agm002243648
data_agm002243648
_cell_length_a     4.60068
_cell_length_b     9.06990
_cell_length_c     10.45233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       436.15234
_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 0.25000 0.05202 0.84259 1.00000
  Ba2 Ba 0.75000 0.94798 0.15741 1.00000
  Ba3 Ba 0.25000 0.55202 0.65741 1.00000
  Ba4 Ba 0.75000 0.44798 0.34259 1.00000
  Ce1 Ce 0.75000 0.91809 0.54426 1.00000
  Ce2 Ce 0.25000 0.58191 0.04426 1.00000
  Ce3 Ce 0.75000 0.41809 0.95574 1.00000
  Ce4 Ce 0.25000 0.08191 0.45574 1.00000
  Sn1 Sn 0.25000 0.25265 0.14533 1.00000
  Sn2 Sn 0.75000 0.24735 0.64533 1.00000
  Sn3 Sn 0.25000 0.75265 0.35467 1.00000
  Sn4 Sn 0.75000 0.74735 0.85467 1.00000
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