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Sr4HoF12

Alexandria ALEX

Alex-ID: agm099444563 · Space group: P1 (#1)

Basic Information

Formula
Sr4HoF12
Alex-ID
agm099444563
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
299.51
ų
Cell a
4.1700
Å
Cell b
8.6087
Å
Cell c
8.7226
Å
α angle
100.11
°
β angle
103.42
°
γ angle
90.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4HoF12
Sr
4.00 · 23.5%
Ho
1.00 · 5.9%
F
12.00 · 70.6%

Energy & Stability

Energy above hull
0.0907
eV/atom
Formation energy
-3.9950
eV/atom
Corrected total energy
-96.2985
eV
Raw total energy
-96.2985
eV

Electronic Structure

Indirect band gap
0.5788
eV
Direct band gap
0.5907
eV
DOS at Fermi level
-0.5017
Total magnetisation
1.0814
μB

Additional Information

Prototype ID

AB4C12_1002_spg1

Decomposition

Sr4F31 Sr4Ho3F17 SrF2

Computed at

2025-04-22 05:21:30

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: agm099444563).

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 agm099444563
data_agm099444563
_cell_length_a     4.16996
_cell_length_b     8.60868
_cell_length_c     8.72259
_cell_angle_alpha  100.10937
_cell_angle_beta   103.42440
_cell_angle_gamma  90.21846
_cell_volume       299.51378
_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
  Sr1 Sr 0.81968 0.84673 0.93346 1.00000
  Sr2 Sr 0.78686 0.38297 0.87311 1.00000
  Sr3 Sr 0.14851 0.04158 0.60550 1.00000
  Sr4 Sr 0.11760 0.58862 0.54509 1.00000
  Ho1 Ho 0.46398 0.21694 0.23286 1.00000
  F1 F 0.35838 0.32003 0.01617 1.00000
  F2 F 0.90734 0.62348 0.05265 1.00000
  F3 F 0.56569 0.12392 0.45261 1.00000
  F4 F 0.63337 0.81472 0.53311 1.00000
  F5 F 0.39117 0.98097 0.08431 1.00000
  F6 F 0.54038 0.44664 0.38839 1.00000
  F7 F 0.74485 0.08931 0.78918 1.00000
  F8 F 0.70459 0.59229 0.71818 1.00000
  F9 F 0.94535 0.20717 0.19476 1.00000
  F10 F 0.94473 0.80866 0.38654 1.00000
  F11 F 0.18629 0.33966 0.68122 1.00000
  F12 F 0.24126 0.82631 0.76286 1.00000
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