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Pm6Nd8Cl

Alexandria ALEX

Alex-ID: agm072980452 · Space group: R-3 (#148)

Basic Information

Formula
Pm6Nd8Cl
Alex-ID
agm072980452
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
515.96
ų
Cell a
8.3552
Å
Cell b
8.3552
Å
Cell c
8.3552
Å
α angle
72.47
°
β angle
72.47
°
γ angle
72.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Nd8Cl
Pm
6.00 · 40.0%
Nd
8.00 · 53.3%
Cl
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
-0.1772
eV/atom
Corrected total energy
-70.5945
eV
Raw total energy
-70.5945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0669
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_45_spg148

Decomposition

Pm2Cl3 Pm2Nd Nd

Computed at

2024-10-05 18:33:33.559723

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: agm072980452).

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 agm072980452
data_agm072980452
_cell_length_a     8.35523
_cell_length_b     8.35523
_cell_length_c     8.35523
_cell_angle_alpha  72.47027
_cell_angle_beta   72.47027
_cell_angle_gamma  72.47027
_cell_volume       515.95629
_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
  Pm1 Pm 0.81928 0.53744 0.39431 1.00000
  Pm2 Pm 0.53744 0.39431 0.81928 1.00000
  Pm3 Pm 0.39431 0.81928 0.53744 1.00000
  Pm4 Pm 0.18072 0.46256 0.60569 1.00000
  Pm5 Pm 0.46256 0.60569 0.18072 1.00000
  Pm6 Pm 0.60569 0.18072 0.46256 1.00000
  Nd1 Nd 0.74757 0.74757 0.74757 1.00000
  Nd2 Nd 0.25243 0.25243 0.25243 1.00000
  Nd3 Nd 0.11652 0.66217 0.95466 1.00000
  Nd4 Nd 0.66217 0.95466 0.11652 1.00000
  Nd5 Nd 0.95466 0.11652 0.66217 1.00000
  Nd6 Nd 0.88348 0.33783 0.04534 1.00000
  Nd7 Nd 0.33783 0.04534 0.88348 1.00000
  Nd8 Nd 0.04534 0.88348 0.33783 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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