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PrMnF7

Alexandria ALEX

Alex-ID: agm024166317 · Space group: P2_1 (#4)

Basic Information

Formula
PrMnF7
Alex-ID
agm024166317
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
272.86
ų
Cell a
6.0922
Å
Cell b
5.5643
Å
Cell c
8.2135
Å
α angle
90.00
°
β angle
101.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMnF7
Pr
2.00 · 11.1%
Mn
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.3736
eV/atom
Corrected total energy
-108.5194
eV
Raw total energy
-105.1577
eV

Electronic Structure

Indirect band gap
2.4414
eV
Direct band gap
2.4414
eV
DOS at Fermi level
0.0000
Total magnetisation
5.8976
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

PrMnF7

Computed at

2024-12-05 04:31:24

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: agm024166317).

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 agm024166317
data_agm024166317
_cell_length_a     6.09220
_cell_length_b     5.56429
_cell_length_c     8.21353
_cell_angle_alpha  90.00000
_cell_angle_beta   101.47899
_cell_angle_gamma  90.00000
_cell_volume       272.85896
_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
  Pr1 Pr 0.16701 0.29821 0.18895 1.00000
  Pr2 Pr 0.83299 0.79821 0.81105 1.00000
  Mn1 Mn 0.30416 0.28568 0.71994 1.00000
  Mn2 Mn 0.69584 0.78568 0.28006 1.00000
  F1 F 0.91924 0.14318 0.96739 1.00000
  F2 F 0.08076 0.64318 0.03261 1.00000
  F3 F 0.46253 0.57744 0.28219 1.00000
  F4 F 0.53747 0.07744 0.71781 1.00000
  F5 F 0.49610 0.04009 0.26297 1.00000
  F6 F 0.50390 0.54009 0.73703 1.00000
  F7 F 0.93577 0.98974 0.28690 1.00000
  F8 F 0.06423 0.48974 0.71310 1.00000
  F9 F 0.25943 0.29929 0.49209 1.00000
  F10 F 0.74057 0.79929 0.50791 1.00000
  F11 F 0.35667 0.26667 0.94867 1.00000
  F12 F 0.64333 0.76667 0.05133 1.00000
  F13 F 0.88466 0.52357 0.29577 1.00000
  F14 F 0.11534 0.02357 0.70423 1.00000
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