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Ac5ErSn6

Alexandria ALEX

Alex-ID: agm003676443 · Space group: C2/m (#12)

Basic Information

Formula
Ac5ErSn6
Alex-ID
agm003676443
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
422.96
ų
Cell a
8.5644
Å
Cell b
6.9610
Å
Cell c
8.8979
Å
α angle
66.97
°
β angle
78.74
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5ErSn6
Ac
5.00 · 41.7%
Er
1.00 · 8.3%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1446
eV/atom
Formation energy
-0.5911
eV/atom
Corrected total energy
-56.2158
eV
Raw total energy
-56.2158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
10.4968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_72_spg12

Decomposition

Ac2Er3Sn4 Ac3Sn4 AcSn

Computed at

2022-04-10 04:35:18.719662

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: agm003676443).

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 agm003676443
data_agm003676443
_cell_length_a     8.56442
_cell_length_b     6.96097
_cell_length_c     8.89787
_cell_angle_alpha  66.97336
_cell_angle_beta   78.73531
_cell_angle_gamma  60.04021
_cell_volume       422.96118
_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
  Ac1 Ac 0.50000 0.19051 0.61898 1.00000
  Ac2 Ac 0.00000 0.35422 0.29156 1.00000
  Ac3 Ac 0.50000 0.50000 0.00000 1.00000
  Ac4 Ac 1.00000 0.64578 0.70844 1.00000
  Ac5 Ac 0.50000 0.80949 0.38102 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.79786 0.01990 0.32534 1.00000
  Sn2 Sn 0.20214 0.65476 0.32534 1.00000
  Sn3 Sn 0.30008 0.16682 1.00000 1.00000
  Sn4 Sn 0.69992 0.83318 0.00000 1.00000
  Sn5 Sn 0.79786 0.34524 0.67466 1.00000
  Sn6 Sn 0.20214 0.98010 0.67466 1.00000
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