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Ac3Y(ErSe3)2

Alexandria ALEX

Alex-ID: agm030831724 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Y(ErSe3)2
Alex-ID
agm030831724
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.98
ų
Cell a
9.7077
Å
Cell b
9.7077
Å
Cell c
8.7722
Å
α angle
72.39
°
β angle
107.61
°
γ angle
155.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Y(ErSe3)2
Ac
3.00 · 25.0%
Y
1.00 · 8.3%
Er
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-1.7885
eV/atom
Corrected total energy
-70.3199
eV
Raw total energy
-70.3199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
4.4177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

YErSe2 AcSe ErSe

Computed at

2025-02-12 23:22:23

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: agm030831724).

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 agm030831724
data_agm030831724
_cell_length_a     9.70766
_cell_length_b     9.70766
_cell_length_c     8.77220
_cell_angle_alpha  72.38754
_cell_angle_beta   107.61246
_cell_angle_gamma  155.33815
_cell_volume       327.98038
_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 0.50000 0.50000 1.00000
  Ac2 Ac 0.16600 0.83400 0.83307 1.00000
  Ac3 Ac 0.83400 0.16600 0.16693 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.16645 0.83355 0.33279 1.00000
  Er2 Er 0.83355 0.16645 0.66721 1.00000
  Se1 Se 0.66055 0.33945 0.10354 1.00000
  Se2 Se 0.32564 0.67436 0.43604 1.00000
  Se3 Se 0.33945 0.66055 0.89646 1.00000
  Se4 Se 0.99194 0.00806 0.76591 1.00000
  Se5 Se 0.00806 0.99194 0.23409 1.00000
  Se6 Se 0.67436 0.32564 0.56396 1.00000
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