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Nd4PClO8

Alexandria ALEX

Alex-ID: agm061256155 · Space group: P4_2/m (#84)

Alexandria Database API

Basic Information

Formula
Nd4PClO8
Alex-ID
agm061256155
Elements
4
Sites
56
Space group
P4_2/m (#84)
Crystal system
tetragonal
Volume
902.96
ų
Cell a
8.2647
Å
Cell b
8.2647
Å
Cell c
13.2196
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4PClO8
Nd
16.00 · 28.6%
P
4.00 · 7.1%
Cl
4.00 · 7.1%
O
32.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.5995
eV/atom
Corrected total energy
-463.2490
eV
Raw total energy
-440.7758
eV

Electronic Structure

Indirect band gap
4.4547
eV
Direct band gap
4.5796
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_24_spg84

Decomposition

Nd4PClO8

Computed at

2024-12-09 09:19:44

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: agm061256155).

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 agm061256155
data_agm061256155
_cell_length_a     8.26466
_cell_length_b     8.26466
_cell_length_c     13.21959
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       902.95987
_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 0.01449 0.24146 0.16310 1.00000
  Nd2 Nd 0.98551 0.75854 0.16310 1.00000
  Nd3 Nd 0.24146 0.98551 0.66310 1.00000
  Nd4 Nd 0.75854 0.01449 0.66310 1.00000
  Nd5 Nd 0.98551 0.75854 0.83690 1.00000
  Nd6 Nd 0.01449 0.24146 0.83690 1.00000
  Nd7 Nd 0.75854 0.01449 0.33690 1.00000
  Nd8 Nd 0.24146 0.98551 0.33690 1.00000
  Nd9 Nd 0.75976 0.48509 0.33212 1.00000
  Nd10 Nd 0.24024 0.51491 0.33212 1.00000
  Nd11 Nd 0.48509 0.24024 0.83212 1.00000
  Nd12 Nd 0.51491 0.75976 0.83212 1.00000
  Nd13 Nd 0.24024 0.51491 0.66788 1.00000
  Nd14 Nd 0.75976 0.48509 0.66788 1.00000
  Nd15 Nd 0.51491 0.75976 0.16788 1.00000
  Nd16 Nd 0.48509 0.24024 0.16788 1.00000
  P1 P 0.04956 0.25534 0.50000 1.00000
  P2 P 0.95044 0.74466 0.50000 1.00000
  P3 P 0.25534 0.95044 0.00000 1.00000
  P4 P 0.74466 0.04956 0.00000 1.00000
  Cl1 Cl 0.57987 0.24850 0.50000 1.00000
  Cl2 Cl 0.42013 0.75150 0.50000 1.00000
  Cl3 Cl 0.24850 0.42013 0.00000 1.00000
  Cl4 Cl 0.75150 0.57987 0.00000 1.00000
  O1 O 0.00000 0.00000 0.25000 1.00000
  O2 O 0.00000 0.00000 0.75000 1.00000
  O3 O 0.50000 0.50000 0.25000 1.00000
  O4 O 0.50000 0.50000 0.75000 1.00000
  O5 O 0.74692 0.24927 0.23334 1.00000
  O6 O 0.25308 0.75073 0.23334 1.00000
  O7 O 0.24927 0.25308 0.73334 1.00000
  O8 O 0.75073 0.74692 0.73334 1.00000
  O9 O 0.25308 0.75073 0.76666 1.00000
  O10 O 0.74692 0.24927 0.76666 1.00000
  O11 O 0.75073 0.74692 0.26666 1.00000
  O12 O 0.24927 0.25308 0.26666 1.00000
  O13 O 0.00000 0.50000 0.23406 1.00000
  O14 O 0.50000 0.00000 0.73406 1.00000
  O15 O 0.00000 0.50000 0.76594 1.00000
  O16 O 0.50000 0.00000 0.26594 1.00000
  O17 O 0.15918 0.09978 0.50000 1.00000
  O18 O 0.84082 0.90022 0.50000 1.00000
  O19 O 0.09978 0.84082 0.00000 1.00000
  O20 O 0.90022 0.15918 0.00000 1.00000
  O21 O 0.16526 0.40595 0.50000 1.00000
  O22 O 0.83474 0.59405 0.50000 1.00000
  O23 O 0.40595 0.83474 0.00000 1.00000
  O24 O 0.59405 0.16526 0.00000 1.00000
  O25 O 0.94432 0.25683 0.40338 1.00000
  O26 O 0.05568 0.74317 0.40338 1.00000
  O27 O 0.25683 0.05568 0.90338 1.00000
  O28 O 0.74317 0.94432 0.90338 1.00000
  O29 O 0.05568 0.74317 0.59662 1.00000
  O30 O 0.94432 0.25683 0.59662 1.00000
  O31 O 0.74317 0.94432 0.09662 1.00000
  O32 O 0.25683 0.05568 0.09662 1.00000
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