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Nd(FeP)3

Alexandria ALEX

Alex-ID: agm003549697 · Space group: R-3 (#148)

Basic Information

Formula
Nd(FeP)3
Alex-ID
agm003549697
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
234.08
ų
Cell a
6.3483
Å
Cell b
6.3483
Å
Cell c
7.6430
Å
α angle
65.46
°
β angle
65.46
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(FeP)3
Nd
2.00 · 14.3%
Fe
6.00 · 42.9%
P
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2407
eV/atom
Formation energy
-0.6173
eV/atom
Corrected total energy
-101.4221
eV
Raw total energy
-101.4221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
14.2287
Total magnetisation
1.2130
μB

Additional Information

Prototype ID

AB3C3_11_spg148

Decomposition

Nd(FeP)2 FeP

Computed at

2022-04-04 03:16:56.968505

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: agm003549697).

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 agm003549697
data_agm003549697
_cell_length_a     6.34826
_cell_length_b     6.34826
_cell_length_c     7.64298
_cell_angle_alpha  65.46178
_cell_angle_beta   65.46178
_cell_angle_gamma  60.00000
_cell_volume       234.07691
_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 0.33299 0.33299 0.00104 1.00000
  Nd2 Nd 0.66701 0.66701 0.99896 1.00000
  Fe1 Fe 0.48125 0.77876 0.62320 1.00000
  Fe2 Fe 0.77876 0.11678 0.62320 1.00000
  Fe3 Fe 0.11678 0.48125 0.62320 1.00000
  Fe4 Fe 0.88322 0.51875 0.37680 1.00000
  Fe5 Fe 0.22124 0.88322 0.37680 1.00000
  Fe6 Fe 0.51875 0.22124 0.37680 1.00000
  P1 P 0.21448 0.59666 0.29415 1.00000
  P2 P 0.89470 0.21448 0.29415 1.00000
  P3 P 0.59666 0.89470 0.29415 1.00000
  P4 P 0.40334 0.10530 0.70585 1.00000
  P5 P 0.10530 0.78552 0.70585 1.00000
  P6 P 0.78552 0.40334 0.70585 1.00000
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