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YHoErSc2

Alexandria ALEX

Alex-ID: agm005014693 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
YHoErSc2
Alex-ID
agm005014693
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
306.67
ų
Cell a
3.4571
Å
Cell b
8.1147
Å
Cell c
11.1884
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHoErSc2
Y
2.00 · 20.0%
Ho
2.00 · 20.0%
Er
2.00 · 20.0%
Sc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2578
eV/atom
Formation energy
0.2496
eV/atom
Corrected total energy
-54.0395
eV
Raw total energy
-54.0395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
19.7227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1578_spg63

Decomposition

Ho7Er2 HoEr5 Y5Er HoErSc4

Computed at

2022-08-04 17:25:44.797531

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: agm005014693).

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 agm005014693
data_agm005014693
_cell_length_a     3.45713
_cell_length_b     8.11465
_cell_length_c     11.18838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.29925
_cell_volume       306.66796
_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
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.87829 0.75657 0.75000 1.00000
  Ho2 Ho 0.12171 0.24343 0.25000 1.00000
  Er1 Er 0.17629 0.35257 0.75000 1.00000
  Er2 Er 0.82371 0.64743 0.25000 1.00000
  Sc1 Sc 0.67520 0.35040 0.47836 1.00000
  Sc2 Sc 0.32480 0.64960 0.52164 1.00000
  Sc3 Sc 0.32480 0.64960 0.97836 1.00000
  Sc4 Sc 0.67520 0.35040 0.02164 1.00000
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