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ErPbF7

Alexandria ALEX

Alex-ID: agm024172965 · Space group: P2_1 (#4)

Basic Information

Formula
ErPbF7
Alex-ID
agm024172965
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
286.42
ų
Cell a
5.8140
Å
Cell b
6.0638
Å
Cell c
8.3483
Å
α angle
76.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErPbF7
Er
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
-3.2661
eV/atom
Corrected total energy
-95.2195
eV
Raw total energy
-95.2195
eV

Electronic Structure

Indirect band gap
2.6232
eV
Direct band gap
2.6232
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1214
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

ErPbF7

Computed at

2024-09-13 16:48:10.227603

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: agm024172965).

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 agm024172965
data_agm024172965
_cell_length_a     5.81396
_cell_length_b     6.06378
_cell_length_c     8.34833
_cell_angle_alpha  76.69671
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.41869
_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
  Er1 Er 0.75901 0.15137 0.81338 1.00000
  Er2 Er 0.25901 0.84863 0.18662 1.00000
  Pb1 Pb 0.76005 0.31512 0.27236 1.00000
  Pb2 Pb 0.26005 0.68488 0.72764 1.00000
  F1 F 0.50698 0.99024 0.99713 1.00000
  F2 F 0.00698 0.00976 0.00287 1.00000
  F3 F 0.46764 0.39468 0.74506 1.00000
  F4 F 0.96764 0.60532 0.25494 1.00000
  F5 F 0.75117 0.27450 0.52646 1.00000
  F6 F 0.25117 0.72550 0.47354 1.00000
  F7 F 0.98279 0.45623 0.73863 1.00000
  F8 F 0.48279 0.54377 0.26137 1.00000
  F9 F 0.55864 0.88740 0.70929 1.00000
  F10 F 0.05864 0.11260 0.29071 1.00000
  F11 F 0.53288 0.03814 0.30187 1.00000
  F12 F 0.03288 0.96186 0.69813 1.00000
  F13 F 0.74272 0.37501 0.01634 1.00000
  F14 F 0.24272 0.62499 0.98366 1.00000
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