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PmH6F12

Alexandria ALEX

Alex-ID: agm006116706 · Space group: P-1 (#2)

Basic Information

Formula
PmH6F12
Alex-ID
agm006116706
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
233.98
ų
Cell a
6.1410
Å
Cell b
9.2560
Å
Cell c
8.0021
Å
α angle
39.81
°
β angle
58.08
°
γ angle
54.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmH6F12
Pm
1.00 · 5.3%
H
6.00 · 31.6%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-2.0978
eV/atom
Corrected total energy
-81.0938
eV
Raw total energy
-81.0938
eV

Electronic Structure

Indirect band gap
1.1707
eV
Direct band gap
1.1975
eV
DOS at Fermi level
-0.0050
Total magnetisation
3.0834
μB

Additional Information

Prototype ID

AB6C12_110_spg2

Decomposition

HF8 HF PmF3

Computed at

2023-07-11 16:13:48.478271

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: agm006116706).

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 agm006116706
data_agm006116706
_cell_length_a     6.14097
_cell_length_b     9.25600
_cell_length_c     8.00209
_cell_angle_alpha  39.81029
_cell_angle_beta   58.07772
_cell_angle_gamma  54.45311
_cell_volume       233.97636
_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
  Pm1 Pm 0.00000 0.00000 1.00000 1.00000
  H1 H 0.26931 0.46774 0.48593 1.00000
  H2 H 0.95759 0.74499 0.66366 1.00000
  H3 H 0.56292 0.76706 0.78678 1.00000
  H4 H 0.73069 0.53226 0.51407 1.00000
  H5 H 0.04241 0.25501 0.33634 1.00000
  H6 H 0.43708 0.23294 0.21322 1.00000
  F1 F 0.25004 0.26152 0.67001 1.00000
  F2 F 0.28068 0.64273 0.32420 1.00000
  F3 F 0.64119 0.15557 0.20228 1.00000
  F4 F 0.74996 0.73848 0.32999 1.00000
  F5 F 0.71932 0.35726 0.67580 1.00000
  F6 F 0.35881 0.84443 0.79772 1.00000
  F7 F 0.86054 0.12430 0.50439 1.00000
  F8 F 0.19402 0.10372 0.07364 1.00000
  F9 F 0.83457 0.64816 0.77687 1.00000
  F10 F 0.13946 0.87570 0.49561 1.00000
  F11 F 0.80599 0.89628 0.92636 1.00000
  F12 F 0.16543 0.35184 0.22313 1.00000
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