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NdPbF7

Alexandria ALEX

Alex-ID: agm024225877 · Space group: P2_1 (#4)

Basic Information

Formula
NdPbF7
Alex-ID
agm024225877
Elements
3
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
314.98
ų
Cell a
5.9741
Å
Cell b
6.2918
Å
Cell c
8.5806
Å
α angle
77.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdPbF7
Nd
2.00 · 11.1%
Pb
2.00 · 11.1%
F
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-3.2515
eV/atom
Corrected total energy
-95.3770
eV
Raw total energy
-95.3770
eV

Electronic Structure

Indirect band gap
2.8546
eV
Direct band gap
2.8546
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1463
μB

Additional Information

Prototype ID

ABC7_80_spg2

Decomposition

NdPbF7

Computed at

2024-08-26 01:39:10.861672

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: agm024225877).

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 agm024225877
data_agm024225877
_cell_length_a     5.97412
_cell_length_b     6.29176
_cell_length_c     8.58058
_cell_angle_alpha  77.58193
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       314.97881
_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
  Nd1 Nd 0.75602 0.65690 0.31045 1.00000
  Nd2 Nd 0.25602 0.34310 0.68955 1.00000
  Pb1 Pb 0.76068 0.81089 0.77349 1.00000
  Pb2 Pb 0.26068 0.18911 0.22651 1.00000
  F1 F 0.47676 0.51935 0.48670 1.00000
  F2 F 0.97676 0.48065 0.51330 1.00000
  F3 F 0.47193 0.91911 0.23691 1.00000
  F4 F 0.97193 0.08089 0.76309 1.00000
  F5 F 0.75362 0.76914 0.02141 1.00000
  F6 F 0.25362 0.23086 0.97859 1.00000
  F7 F 0.99329 0.96600 0.23944 1.00000
  F8 F 0.49329 0.03400 0.76056 1.00000
  F9 F 0.54995 0.38614 0.20833 1.00000
  F10 F 0.04995 0.61386 0.79167 1.00000
  F11 F 0.54387 0.54236 0.79790 1.00000
  F12 F 0.04387 0.45764 0.20210 1.00000
  F13 F 0.75580 0.87009 0.52399 1.00000
  F14 F 0.25580 0.12991 0.47601 1.00000
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