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Nd4Bi4S8O3F

Alexandria ALEX

Alex-ID: agm011006765 · Space group: I-42m (#121)

Basic Information

Formula
Nd4Bi4S8O3F
Alex-ID
agm011006765
Elements
5
Sites
20
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
446.70
ų
Cell a
14.3697
Å
Cell b
14.3697
Å
Cell c
14.3697
Å
α angle
157.16
°
β angle
157.16
°
γ angle
32.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Bi4S8O3F
Nd
4.00 · 20.0%
Bi
4.00 · 20.0%
S
8.00 · 40.0%
O
3.00 · 15.0%
F
1.00 · 5.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-2.1304
eV/atom
Corrected total energy
-126.5365
eV
Raw total energy
-119.1219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7984
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D4E8_0_spg121

Decomposition

Nd2SO2 Bi2S3 NdSF Bi

Computed at

2025-02-04 02:36:33

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: agm011006765).

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 agm011006765
data_agm011006765
_cell_length_a     14.36974
_cell_length_b     14.36974
_cell_length_c     14.36974
_cell_angle_alpha  157.15961
_cell_angle_beta   157.15961
_cell_angle_gamma  32.52260
_cell_volume       446.70224
_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 0.69205 0.69205 0.47797 1.00000
  Nd2 Nd 0.21408 0.21408 0.52203 1.00000
  Nd3 Nd 0.78592 0.30795 0.00000 1.00000
  Nd4 Nd 0.30795 0.78592 0.00000 1.00000
  Bi1 Bi 0.56348 0.06056 0.00000 1.00000
  Bi2 Bi 0.06056 0.56348 0.00000 1.00000
  Bi3 Bi 0.93944 0.93944 0.50291 1.00000
  Bi4 Bi 0.43652 0.43652 0.49709 1.00000
  S1 S 0.54857 0.54857 0.48716 1.00000
  S2 S 0.06141 0.06141 0.51284 1.00000
  S3 S 0.93859 0.45143 0.00000 1.00000
  S4 S 0.45143 0.93859 0.00000 1.00000
  S5 S 0.65859 0.15441 0.00000 1.00000
  S6 S 0.15441 0.65859 0.00000 1.00000
  S7 S 0.84559 0.84559 0.50418 1.00000
  S8 S 0.34141 0.34141 0.49582 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.50000 0.00000 0.50000 1.00000
  O3 O 0.00000 0.50000 0.50000 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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