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Ac3Dy(ErSe3)2

Alexandria ALEX

Alex-ID: agm040377358 · Space group: C2/m (#12)

Basic Information

Formula
Ac3Dy(ErSe3)2
Alex-ID
agm040377358
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
327.60
ų
Cell a
7.1661
Å
Cell b
7.1661
Å
Cell c
7.7532
Å
α angle
81.13
°
β angle
98.87
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Dy(ErSe3)2
Ac
3.00 · 25.0%
Dy
1.00 · 8.3%
Er
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.7847
eV/atom
Corrected total energy
-68.4145
eV
Raw total energy
-68.4145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
4.4079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Dy4ErSe5 DyEr4Se5 AcSe

Computed at

2025-03-13 00:22:54

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: agm040377358).

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 agm040377358
data_agm040377358
_cell_length_a     7.16615
_cell_length_b     7.16615
_cell_length_c     7.75320
_cell_angle_alpha  81.13069
_cell_angle_beta   98.86931
_cell_angle_gamma  59.89250
_cell_volume       327.59740
_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 0.16576 0.16576 0.00000 1.00000
  Ac2 Ac 0.83424 0.83424 0.00000 1.00000
  Ac3 Ac 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.33326 0.33326 0.50000 1.00000
  Er2 Er 0.66674 0.66674 0.50000 1.00000
  Se1 Se 0.40772 0.92789 0.71662 1.00000
  Se2 Se 0.26394 0.73606 0.28425 1.00000
  Se3 Se 0.59228 0.07211 0.28338 1.00000
  Se4 Se 0.07211 0.59228 0.71662 1.00000
  Se5 Se 0.73606 0.26394 0.71575 1.00000
  Se6 Se 0.92789 0.40772 0.28338 1.00000
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