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DyPbF7

Alexandria ALEX

Alex-ID: agm024105676 · Space group: P2_1 (#4)

Basic Information

Formula
DyPbF7
Alex-ID
agm024105676
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
292.25
ų
Cell a
5.8562
Å
Cell b
6.1087
Å
Cell c
8.3919
Å
α angle
76.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPbF7
Dy
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
-3.2669
eV/atom
Corrected total energy
-95.3155
eV
Raw total energy
-95.3155
eV

Electronic Structure

Indirect band gap
2.6791
eV
Direct band gap
2.6791
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1283
μB

Additional Information

Prototype ID

ABC7_8_spg4

Decomposition

DyPbF7

Computed at

2024-08-26 01:04:49.992101

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: agm024105676).

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 agm024105676
data_agm024105676
_cell_length_a     5.85615
_cell_length_b     6.10866
_cell_length_c     8.39193
_cell_angle_alpha  76.78072
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       292.25179
_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
  Dy1 Dy 0.75806 0.15244 0.31256 1.00000
  Dy2 Dy 0.25806 0.84756 0.68744 1.00000
  Pb1 Pb 0.76004 0.31427 0.77246 1.00000
  Pb2 Pb 0.26004 0.68573 0.22754 1.00000
  F1 F 0.50066 0.99641 0.49510 1.00000
  F2 F 0.00066 0.00359 0.50490 1.00000
  F3 F 0.46896 0.40035 0.24319 1.00000
  F4 F 0.96896 0.59965 0.75681 1.00000
  F5 F 0.75208 0.27352 0.02558 1.00000
  F6 F 0.25208 0.72648 0.97442 1.00000
  F7 F 0.98610 0.45709 0.23917 1.00000
  F8 F 0.48610 0.54291 0.76083 1.00000
  F9 F 0.55629 0.88734 0.20895 1.00000
  F10 F 0.05629 0.11266 0.79105 1.00000
  F11 F 0.53461 0.03956 0.80129 1.00000
  F12 F 0.03461 0.96044 0.19871 1.00000
  F13 F 0.74511 0.37437 0.51757 1.00000
  F14 F 0.24511 0.62563 0.48243 1.00000
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