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YHo2Mg3

Alexandria ALEX

Alex-ID: agm017380127 · Space group: Cmmm (#65)

Basic Information

Formula
YHo2Mg3
Alex-ID
agm017380127
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
325.53
ų
Cell a
8.4728
Å
Cell b
8.4728
Å
Cell c
7.5322
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo2Mg3
Y
2.00 · 16.7%
Ho
4.00 · 33.3%
Mg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.0861
eV/atom
Corrected total energy
-41.8413
eV
Raw total energy
-41.8413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
16.7527
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

YHoMg2 HoMg

Computed at

2024-12-11 01:43:47

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: agm017380127).

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 agm017380127
data_agm017380127
_cell_length_a     8.47283
_cell_length_b     8.47283
_cell_length_c     7.53219
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.98520
_cell_volume       325.52893
_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 0.83387 0.16613 0.00000 1.00000
  Y2 Y 0.16613 0.83387 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.50000 0.50000 0.50000 1.00000
  Ho3 Ho 0.83313 0.16687 0.50000 1.00000
  Ho4 Ho 0.16687 0.83313 0.50000 1.00000
  Mg1 Mg 0.33342 0.66658 0.74924 1.00000
  Mg2 Mg 0.00000 0.00000 0.25131 1.00000
  Mg3 Mg 0.66658 0.33342 0.25076 1.00000
  Mg4 Mg 0.33342 0.66658 0.25076 1.00000
  Mg5 Mg 0.66658 0.33342 0.74924 1.00000
  Mg6 Mg 0.00000 0.00000 0.74869 1.00000
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