Navigation

HEAS Data Platform · Materials Science Database

Nd6P5F

Alexandria ALEX

Alex-ID: agm006120940 · Space group: C2/m (#12)

Basic Information

Formula
Nd6P5F
Alex-ID
agm006120940
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.26
ų
Cell a
7.1335
Å
Cell b
7.1401
Å
Cell c
7.1317
Å
α angle
59.96
°
β angle
80.34
°
γ angle
70.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6P5F
P
5.00 · 41.7%
Nd
6.00 · 50.0%
F
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
-1.7719
eV/atom
Corrected total energy
-78.3669
eV
Raw total energy
-78.3669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
2.7473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

Nd6P5 NdP NdF3

Computed at

2023-08-26 16:41:01.412034

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: agm006120940).

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 agm006120940
data_agm006120940
_cell_length_a     7.13354
_cell_length_b     7.14010
_cell_length_c     7.13170
_cell_angle_alpha  59.96100
_cell_angle_beta   80.33981
_cell_angle_gamma  70.41446
_cell_volume       296.26396
_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
  P1 P 0.50000 0.16723 0.66553 1.00000
  P2 P 0.00000 0.33333 0.33334 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  P4 P 1.00000 0.66667 0.66666 1.00000
  P5 P 0.50000 0.83277 0.33447 1.00000
  Nd1 Nd 0.74812 0.08372 0.33908 1.00000
  Nd2 Nd 0.25188 0.57720 0.33908 1.00000
  Nd3 Nd 0.25611 0.25546 0.00000 1.00000
  Nd4 Nd 0.74389 0.74454 1.00000 1.00000
  Nd5 Nd 0.74812 0.42280 0.66092 1.00000
  Nd6 Nd 0.25188 0.91628 0.66092 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
Get direct link