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Ho2MgF8

Alexandria ALEX

Alex-ID: agm047372001 · Space group: C2/m (#12)

Basic Information

Formula
Ho2MgF8
Alex-ID
agm047372001
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
145.20
ų
Cell a
5.8849
Å
Cell b
5.8849
Å
Cell c
4.6121
Å
α angle
75.24
°
β angle
104.76
°
γ angle
106.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2MgF8
Ho
2.00 · 18.2%
Mg
1.00 · 9.1%
F
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-4.2966
eV/atom
Corrected total energy
-69.3790
eV
Raw total energy
-69.3790
eV

Electronic Structure

Indirect band gap
7.1315
eV
Direct band gap
7.1517
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB2C8_329_spg12

Decomposition

MgF2 HoF3

Computed at

2024-10-28 12:33:13

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: agm047372001).

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 agm047372001
data_agm047372001
_cell_length_a     5.88488
_cell_length_b     5.88488
_cell_length_c     4.61210
_cell_angle_alpha  75.24232
_cell_angle_beta   104.75768
_cell_angle_gamma  106.50783
_cell_volume       145.19724
_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
  Ho1 Ho 0.32390 0.67610 0.11656 1.00000
  Ho2 Ho 0.67610 0.32390 0.88344 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  F1 F 0.04738 0.33573 0.23116 1.00000
  F2 F 0.33573 0.04738 0.76884 1.00000
  F3 F 0.13552 0.86448 0.26565 1.00000
  F4 F 0.86448 0.13552 0.73435 1.00000
  F5 F 0.66427 0.95262 0.23116 1.00000
  F6 F 0.95262 0.66427 0.76884 1.00000
  F7 F 0.42090 0.57910 0.70423 1.00000
  F8 F 0.57910 0.42090 0.29577 1.00000
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