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Ho8Er6F

Alexandria ALEX

Alex-ID: agm072963352 · Space group: P1 (#1)

Basic Information

Formula
Ho8Er6F
Alex-ID
agm072963352
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
448.24
ų
Cell a
6.6906
Å
Cell b
6.2835
Å
Cell c
11.1178
Å
α angle
73.57
°
β angle
90.95
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho8Er6F
Ho
8.00 · 53.3%
Er
6.00 · 40.0%
F
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.3581
eV/atom
Corrected total energy
-70.7972
eV
Raw total energy
-70.7972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5714
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB6C8_777_spg12

Decomposition

Ho7Er2 HoEr5 ErF3

Computed at

2024-10-06 07:02:01.056088

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: agm072963352).

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 agm072963352
data_agm072963352
_cell_length_a     6.69061
_cell_length_b     6.28347
_cell_length_c     11.11777
_cell_angle_alpha  73.57075
_cell_angle_beta   90.95312
_cell_angle_gamma  89.99152
_cell_volume       448.24220
_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 0.95179 0.75982 0.28805 1.00000
  Ho2 Ho 0.03110 0.22331 0.70458 1.00000
  Ho3 Ho 0.47167 0.93346 0.28394 1.00000
  Ho4 Ho 0.74557 0.07948 0.99169 1.00000
  Ho5 Ho 0.88537 0.65719 0.84833 1.00000
  Ho6 Ho 0.52976 0.05748 0.70042 1.00000
  Ho7 Ho 0.25462 0.91433 0.98015 1.00000
  Ho8 Ho 0.10203 0.36641 0.13476 1.00000
  Er1 Er 0.31811 0.37062 0.41944 1.00000
  Er2 Er 0.17266 0.79442 0.56232 1.00000
  Er3 Er 0.60006 0.51284 0.13392 1.00000
  Er4 Er 0.67386 0.62400 0.56777 1.00000
  Er5 Er 0.81768 0.19834 0.42300 1.00000
  Er6 Er 0.38757 0.48589 0.84547 1.00000
  F1 F 0.05813 0.02242 0.11614 1.00000
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