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Y6HoMg2

Alexandria ALEX

Alex-ID: agm005736364 · Space group: C2/m (#12)

Basic Information

Formula
Y6HoMg2
Alex-ID
agm005736364
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.01
ų
Cell a
3.7506
Å
Cell b
6.6309
Å
Cell c
11.8491
Å
α angle
75.12
°
β angle
80.89
°
γ angle
73.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6HoMg2
Y
6.00 · 66.7%
Ho
1.00 · 11.1%
Mg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0287
eV/atom
Formation energy
-0.0277
eV/atom
Corrected total energy
-46.7952
eV
Raw total energy
-46.7952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_707_spg12

Decomposition

YHo8 Y5Ho Y2Mg

Computed at

2023-07-08 15:40:23.597203

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: agm005736364).

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 agm005736364
data_agm005736364
_cell_length_a     3.75061
_cell_length_b     6.63090
_cell_length_c     11.84910
_cell_angle_alpha  75.12430
_cell_angle_beta   80.89375
_cell_angle_gamma  73.57183
_cell_volume       272.01384
_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 0.68105 0.51533 0.12257 1.00000
  Y2 Y 0.31895 0.48467 0.87743 1.00000
  Y3 Y 0.31379 0.78812 0.58430 1.00000
  Y4 Y 0.98250 0.69477 0.34022 1.00000
  Y5 Y 0.01750 0.30523 0.65978 1.00000
  Y6 Y 0.68621 0.21188 0.41569 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.35095 0.09027 0.20783 1.00000
  Mg2 Mg 0.64905 0.90973 0.79217 1.00000
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