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HoPbF7

Alexandria ALEX

Alex-ID: agm024174228 · Space group: P2_1 (#4)

Basic Information

Formula
HoPbF7
Alex-ID
agm024174228
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
289.37
ų
Cell a
5.8367
Å
Cell b
6.0863
Å
Cell c
8.3700
Å
α angle
76.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoPbF7
Ho
2.00 · 11.1%
Pb
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2662
eV/atom
Corrected total energy
-95.2528
eV
Raw total energy
-95.2528
eV

Electronic Structure

Indirect band gap
2.6563
eV
Direct band gap
2.6563
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1247
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

HoPbF7

Computed at

2024-08-26 01:12:10.215157

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: agm024174228).

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 agm024174228
data_agm024174228
_cell_length_a     5.83669
_cell_length_b     6.08629
_cell_length_c     8.37004
_cell_angle_alpha  76.70495
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.36684
_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 0.75850 0.65165 0.81301 1.00000
  Ho2 Ho 0.25850 0.34835 0.18699 1.00000
  Pb1 Pb 0.75992 0.81496 0.27233 1.00000
  Pb2 Pb 0.25992 0.18504 0.72767 1.00000
  F1 F 0.50440 0.49296 0.99639 1.00000
  F2 F 0.00440 0.50704 0.00361 1.00000
  F3 F 0.46906 0.89784 0.74427 1.00000
  F4 F 0.96906 0.10216 0.25573 1.00000
  F5 F 0.75166 0.77424 0.52592 1.00000
  F6 F 0.25166 0.22576 0.47408 1.00000
  F7 F 0.98529 0.95540 0.73907 1.00000
  F8 F 0.48529 0.04460 0.26093 1.00000
  F9 F 0.55668 0.38792 0.70892 1.00000
  F10 F 0.05668 0.61208 0.29108 1.00000
  F11 F 0.53258 0.53994 0.30149 1.00000
  F12 F 0.03258 0.46006 0.69851 1.00000
  F13 F 0.74380 0.87496 0.01688 1.00000
  F14 F 0.24380 0.12504 0.98312 1.00000
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