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Y3HoMg3

Alexandria ALEX

Alex-ID: agm005990801 · Space group: C2/m (#12)

Basic Information

Formula
Y3HoMg3
Alex-ID
agm005990801
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.34
ų
Cell a
7.7343
Å
Cell b
7.7343
Å
Cell c
6.9398
Å
α angle
88.61
°
β angle
88.61
°
γ angle
92.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3HoMg3
Y
6.00 · 42.9%
Ho
2.00 · 14.3%
Mg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1716
eV/atom
Formation energy
0.0739
eV/atom
Corrected total energy
-56.4685
eV
Raw total energy
-56.4685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
14.7062
Total magnetisation
0.3880
μB

Additional Information

Prototype ID

AB3C3_467_spg12

Decomposition

YHoMg YMg

Computed at

2023-08-07 21:33:21.718793

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: agm005990801).

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 agm005990801
data_agm005990801
_cell_length_a     7.73430
_cell_length_b     7.73430
_cell_length_c     6.93978
_cell_angle_alpha  88.60585
_cell_angle_beta   88.60585
_cell_angle_gamma  92.91937
_cell_volume       414.33649
_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 0.00068 0.00068 0.75385 1.00000
  Y2 Y 0.48764 0.01019 0.25191 1.00000
  Y3 Y 0.01019 0.48764 0.25191 1.00000
  Y4 Y 0.51236 0.98981 0.74809 1.00000
  Y5 Y 0.98981 0.51236 0.74809 1.00000
  Y6 Y 0.99932 0.99932 0.24615 1.00000
  Ho1 Ho 0.31877 0.31877 0.96418 1.00000
  Ho2 Ho 0.68123 0.68123 0.03582 1.00000
  Mg1 Mg 0.27328 0.27328 0.49312 1.00000
  Mg2 Mg 0.32546 0.67454 0.50000 1.00000
  Mg3 Mg 0.67454 0.32546 0.50000 1.00000
  Mg4 Mg 0.25435 0.74565 1.00000 1.00000
  Mg5 Mg 0.74565 0.25435 0.00000 1.00000
  Mg6 Mg 0.72672 0.72672 0.50688 1.00000
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