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YbAsSe

Alexandria ALEX

Alex-ID: agm002198992 · Space group: Pnma (#62)

Basic Information

Formula
YbAsSe
Alex-ID
agm002198992
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
283.37
ų
Cell a
3.8323
Å
Cell b
7.3202
Å
Cell c
10.1014
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YbAsSe
As
4.00 · 33.3%
Yb
4.00 · 33.3%
Se
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2968
eV/atom
Formation energy
-1.0503
eV/atom
Corrected total energy
-51.2679
eV
Raw total energy
-51.2679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0362
eV
DOS at Fermi level
7.2883
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_20_spg62

Decomposition

As YbSe

Computed at

2018-07-16 18:47:14

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: agm002198992).

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 agm002198992
data_agm002198992
_cell_length_a     3.83226
_cell_length_b     7.32020
_cell_length_c     10.10138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.37315
_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
  As1 As 0.75000 0.40780 0.54089 1.00000
  As2 As 0.25000 0.09220 0.04089 1.00000
  As3 As 0.75000 0.90780 0.95911 1.00000
  As4 As 0.25000 0.59220 0.45911 1.00000
  Yb1 Yb 0.25000 0.68398 0.15254 1.00000
  Yb2 Yb 0.75000 0.31602 0.84746 1.00000
  Yb3 Yb 0.25000 0.18398 0.34746 1.00000
  Yb4 Yb 0.75000 0.81602 0.65254 1.00000
  Se1 Se 0.25000 0.12123 0.66050 1.00000
  Se2 Se 0.75000 0.37877 0.16050 1.00000
  Se3 Se 0.25000 0.62123 0.83950 1.00000
  Se4 Se 0.75000 0.87877 0.33950 1.00000
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