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CeErSn

Alexandria ALEX

Alex-ID: agm005644937 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
CeErSn
Alex-ID
agm005644937
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
164.05
ų
Cell a
5.4240
Å
Cell b
5.4240
Å
Cell c
6.4384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeErSn
Ce
2.00 · 33.3%
Er
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0343
eV/atom
Formation energy
-0.5544
eV/atom
Corrected total energy
-32.3255
eV
Raw total energy
-32.3255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.2567
Total magnetisation
2.6256
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Ce3Sn Ce2Er3Sn4 Er5Sn3

Computed at

2023-06-18 11:20:09.345330

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: agm005644937).

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 agm005644937
data_agm005644937
_cell_length_a     5.42398
_cell_length_b     5.42398
_cell_length_c     6.43837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99385
_cell_volume       164.04767
_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 0.00000 0.50000 0.00000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.66659 0.83341 0.75000 1.00000
  Er2 Er 0.33341 0.16659 0.25000 1.00000
  Sn1 Sn 0.33324 0.16676 0.75000 1.00000
  Sn2 Sn 0.66676 0.83324 0.25000 1.00000
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