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Y2Ho2Mg5

Alexandria ALEX

Alex-ID: agm009357710 · Space group: C2/m (#12)

Basic Information

Formula
Y2Ho2Mg5
Alex-ID
agm009357710
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.92
ų
Cell a
6.5657
Å
Cell b
6.5657
Å
Cell c
11.1068
Å
α angle
73.80
°
β angle
73.80
°
γ angle
32.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ho2Mg5
Y
2.00 · 22.2%
Ho
2.00 · 22.2%
Mg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.0160
eV/atom
Corrected total energy
-30.1998
eV
Raw total energy
-30.1998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
10.4418
Total magnetisation
0.4132
μB

Additional Information

Prototype ID

A2B2C5_485_spg2

Decomposition

YHoMg2 YMg3 HoMg

Computed at

2024-04-22 17:49:49.075212

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: agm009357710).

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 agm009357710
data_agm009357710
_cell_length_a     6.56573
_cell_length_b     6.56573
_cell_length_c     11.10679
_cell_angle_alpha  73.80026
_cell_angle_beta   73.80026
_cell_angle_gamma  32.16582
_cell_volume       243.91856
_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 0.00747 0.00747 0.82759 1.00000
  Y2 Y 0.99253 0.99253 0.17241 1.00000
  Ho1 Ho 0.31795 0.31795 0.72412 1.00000
  Ho2 Ho 0.68205 0.68205 0.27588 1.00000
  Mg1 Mg 0.34016 0.34016 0.40653 1.00000
  Mg2 Mg 0.65984 0.65984 0.59347 1.00000
  Mg3 Mg 0.66868 0.66868 0.96204 1.00000
  Mg4 Mg 0.33132 0.33132 0.03796 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
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