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HEAS Data Platform · Materials Science Database

Nd8Ni18P11

Alexandria ALEX

Alex-ID: agm005243990 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Nd8Ni18P11
Alex-ID
agm005243990
Elements
3
Sites
74
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
1,135.17
ų
Cell a
18.2591
Å
Cell b
18.2591
Å
Cell c
3.9316
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Ni18P11
Nd
16.00 · 21.6%
Ni
36.00 · 48.6%
P
22.00 · 29.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9232
eV/atom
Corrected total energy
-471.9107
eV
Raw total energy
-471.9107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0172
eV
DOS at Fermi level
55.3103
Total magnetisation
0.8092
μB

Additional Information

Prototype ID

A8B11C18_0_spg187

Decomposition

Nd8Ni18P11

Computed at

2023-01-19 14:04:03.056744

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: agm005243990).

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 agm005243990
data_agm005243990
_cell_length_a     18.25908
_cell_length_b     18.25908
_cell_length_c     3.93163
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1135.16946
_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 0.81014 0.18986 0.50000 1.00000
  Nd2 Nd 0.81014 0.62027 0.50000 1.00000
  Nd3 Nd 0.37973 0.18986 0.50000 1.00000
  Nd4 Nd 0.59349 0.40651 0.50000 1.00000
  Nd5 Nd 0.59349 0.18698 0.50000 1.00000
  Nd6 Nd 0.81302 0.40651 0.50000 1.00000
  Nd7 Nd 0.11253 0.88747 0.00000 1.00000
  Nd8 Nd 0.11253 0.22505 0.00000 1.00000
  Nd9 Nd 0.77495 0.88747 0.00000 1.00000
  Nd10 Nd 0.33476 0.88535 0.00000 1.00000
  Nd11 Nd 0.11465 0.44940 0.00000 1.00000
  Nd12 Nd 0.11465 0.66524 0.00000 1.00000
  Nd13 Nd 0.55060 0.66524 0.00000 1.00000
  Nd14 Nd 0.55060 0.88535 0.00000 1.00000
  Nd15 Nd 0.33476 0.44940 0.00000 1.00000
  Nd16 Nd 0.33333 0.66667 0.00000 1.00000
  Ni1 Ni 0.04330 0.95670 0.50000 1.00000
  Ni2 Ni 0.04330 0.08659 0.50000 1.00000
  Ni3 Ni 0.91341 0.95670 0.50000 1.00000
  Ni4 Ni 0.40983 0.03764 0.50000 1.00000
  Ni5 Ni 0.96236 0.37219 0.50000 1.00000
  Ni6 Ni 0.96236 0.59017 0.50000 1.00000
  Ni7 Ni 0.62781 0.59017 0.50000 1.00000
  Ni8 Ni 0.62781 0.03764 0.50000 1.00000
  Ni9 Ni 0.40983 0.37219 0.50000 1.00000
  Ni10 Ni 0.73381 0.69709 0.00000 1.00000
  Ni11 Ni 0.30291 0.03672 0.00000 1.00000
  Ni12 Ni 0.30291 0.26619 0.00000 1.00000
  Ni13 Ni 0.96328 0.26619 0.00000 1.00000
  Ni14 Ni 0.96328 0.69709 0.00000 1.00000
  Ni15 Ni 0.73381 0.03672 0.00000 1.00000
  Ni16 Ni 0.51751 0.48249 0.00000 1.00000
  Ni17 Ni 0.51751 0.03503 0.00000 1.00000
  Ni18 Ni 0.96497 0.48249 0.00000 1.00000
  Ni19 Ni 0.73916 0.26084 0.00000 1.00000
  Ni20 Ni 0.73916 0.47831 0.00000 1.00000
  Ni21 Ni 0.52169 0.26084 0.00000 1.00000
  Ni22 Ni 0.40665 0.59335 0.50000 1.00000
  Ni23 Ni 0.40665 0.81330 0.50000 1.00000
  Ni24 Ni 0.18670 0.59335 0.50000 1.00000
  Ni25 Ni 0.83194 0.79606 0.50000 1.00000
  Ni26 Ni 0.20394 0.03588 0.50000 1.00000
  Ni27 Ni 0.20394 0.16806 0.50000 1.00000
  Ni28 Ni 0.96412 0.16806 0.50000 1.00000
  Ni29 Ni 0.96412 0.79606 0.50000 1.00000
  Ni30 Ni 0.83194 0.03588 0.50000 1.00000
  Ni31 Ni 0.94931 0.05069 0.00000 1.00000
  Ni32 Ni 0.94931 0.89862 0.00000 1.00000
  Ni33 Ni 0.10138 0.05069 0.00000 1.00000
  Ni34 Ni 0.18797 0.81203 0.50000 1.00000
  Ni35 Ni 0.18797 0.37594 0.50000 1.00000
  Ni36 Ni 0.62406 0.81203 0.50000 1.00000
  P1 P 0.66667 0.33333 0.00000 1.00000
  P2 P 0.47899 0.52101 0.50000 1.00000
  P3 P 0.47899 0.95798 0.50000 1.00000
  P4 P 0.04202 0.52101 0.50000 1.00000
  P5 P 0.45106 0.11652 0.00000 1.00000
  P6 P 0.88348 0.33454 0.00000 1.00000
  P7 P 0.88348 0.54894 0.00000 1.00000
  P8 P 0.66546 0.54894 0.00000 1.00000
  P9 P 0.66546 0.11652 0.00000 1.00000
  P10 P 0.45106 0.33454 0.00000 1.00000
  P11 P 0.88113 0.11887 0.00000 1.00000
  P12 P 0.88113 0.76227 0.00000 1.00000
  P13 P 0.23773 0.11887 0.00000 1.00000
  P14 P 0.69222 0.73767 0.50000 1.00000
  P15 P 0.26233 0.95455 0.50000 1.00000
  P16 P 0.26233 0.30778 0.50000 1.00000
  P17 P 0.04545 0.30778 0.50000 1.00000
  P18 P 0.04545 0.73767 0.50000 1.00000
  P19 P 0.69222 0.95455 0.50000 1.00000
  P20 P 0.26105 0.73895 0.50000 1.00000
  P21 P 0.26105 0.52210 0.50000 1.00000
  P22 P 0.47790 0.73895 0.50000 1.00000
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