Yb(HoSe2)2

Alexandria ALEX

Alex-ID: agm005287576 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Yb(HoSe2)2

Alex-ID

agm005287576

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

744.57

Å³

Cell a

4.0340

Cell b

13.4703

Cell c

13.7022

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Yb(HoSe2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0178

eV/atom

Formation energy

-1.9054

eV/atom

Corrected total energy

-151.9334

Raw total energy

-151.9334

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0013

DOS at Fermi level

66.5402

Total magnetisation

1.0104

μB

Additional Information

Prototype ID

AB2C4_80_spg62

Decomposition

Ho2Se3 YbSe

Computed at

2022-12-13 03:05:42.854447

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: agm005287576).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005287576
data_agm005287576
_cell_length_a     4.03401
_cell_length_b     13.47031
_cell_length_c     13.70223
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       744.57047
_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
  Yb1 Yb 0.75000 0.13070 0.91608 1.00000
  Yb2 Yb 0.75000 0.63070 0.58392 1.00000
  Yb3 Yb 0.25000 0.86930 0.08392 1.00000
  Yb4 Yb 0.25000 0.36930 0.41608 1.00000
  Ho1 Ho 0.75000 0.39265 0.08042 1.00000
  Ho2 Ho 0.75000 0.89265 0.41958 1.00000
  Ho3 Ho 0.25000 0.60735 0.91958 1.00000
  Ho4 Ho 0.25000 0.10735 0.58042 1.00000
  Ho5 Ho 0.75000 0.35193 0.69989 1.00000
  Ho6 Ho 0.75000 0.85193 0.80011 1.00000
  Ho7 Ho 0.25000 0.64807 0.30011 1.00000
  Ho8 Ho 0.25000 0.14807 0.19989 1.00000
  Se1 Se 0.75000 0.28517 0.26278 1.00000
  Se2 Se 0.75000 0.78517 0.23722 1.00000
  Se3 Se 0.25000 0.71483 0.73722 1.00000
  Se4 Se 0.25000 0.21483 0.76278 1.00000
  Se5 Se 0.75000 0.24393 0.52122 1.00000
  Se6 Se 0.75000 0.74393 0.97878 1.00000
  Se7 Se 0.25000 0.75607 0.47878 1.00000
  Se8 Se 0.25000 0.25607 0.02122 1.00000
  Se9 Se 0.75000 0.02884 0.11463 1.00000
  Se10 Se 0.75000 0.52884 0.38537 1.00000
  Se11 Se 0.25000 0.97116 0.88537 1.00000
  Se12 Se 0.25000 0.47116 0.61463 1.00000
  Se13 Se 0.75000 0.46518 0.88008 1.00000
  Se14 Se 0.75000 0.96518 0.61992 1.00000
  Se15 Se 0.25000 0.53482 0.11992 1.00000
  Se16 Se 0.25000 0.03482 0.38008 1.00000

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