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Nd8CoP3Cl4

Alexandria ALEX

Alex-ID: agm004736716 · Space group: R-3m (#166)

Basic Information

Formula
Nd8CoP3Cl4
Alex-ID
agm004736716
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
413.18
ų
Cell a
8.2791
Å
Cell b
8.4438
Å
Cell c
8.2792
Å
α angle
119.36
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8CoP3Cl4
Nd
8.00 · 50.0%
Co
1.00 · 6.3%
P
3.00 · 18.8%
Cl
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-1.5385
eV/atom
Corrected total energy
-91.1642
eV
Raw total energy
-91.1642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0878
eV
DOS at Fermi level
7.8677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Nd3P2Cl Nd2PCl2 Nd2Co2Cl Nd

Computed at

2023-02-05 04:04:54.715542

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: agm004736716).

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 agm004736716
data_agm004736716
_cell_length_a     8.27906
_cell_length_b     8.44381
_cell_length_c     8.27918
_cell_angle_alpha  119.35892
_cell_angle_beta   119.99955
_cell_angle_gamma  90.00000
_cell_volume       413.17643
_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 0.23075 0.71292 0.98218 1.00000
  Nd2 Nd 0.23078 0.71293 0.46156 1.00000
  Nd3 Nd 0.26060 0.28181 0.52120 1.00000
  Nd4 Nd 0.75142 0.71292 0.98218 1.00000
  Nd5 Nd 0.24858 0.28708 0.01782 1.00000
  Nd6 Nd 0.73940 0.71819 0.47880 1.00000
  Nd7 Nd 0.76922 0.28707 0.53844 1.00000
  Nd8 Nd 0.76925 0.28708 0.01782 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.00000 0.50000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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