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NiMoP

Alexandria ALEX

Alex-ID: agm005683201 · Space group: P2_1/m (#11)

Basic Information

Formula
NiMoP
Alex-ID
agm005683201
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
224.23
ų
Cell a
3.7327
Å
Cell b
5.8573
Å
Cell c
10.2559
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiMoP
Ni
6.00 · 33.3%
Mo
6.00 · 33.3%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0315
eV/atom
Formation energy
-0.5305
eV/atom
Corrected total energy
-141.6985
eV
Raw total energy
-141.6985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

NiMoP

Computed at

2023-06-18 06:34:07.204255

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: agm005683201).

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 agm005683201
data_agm005683201
_cell_length_a     3.73275
_cell_length_b     5.85734
_cell_length_c     10.25591
_cell_angle_alpha  89.98916
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       224.23490
_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
  Ni1 Ni 0.25000 0.98640 0.08585 1.00000
  Ni2 Ni 0.25000 0.85695 0.45636 1.00000
  Ni3 Ni 0.75000 0.64034 0.79331 1.00000
  Ni4 Ni 0.75000 0.14305 0.54364 1.00000
  Ni5 Ni 0.25000 0.35966 0.20669 1.00000
  Ni6 Ni 0.75000 0.01360 0.91415 1.00000
  Mo1 Mo 0.75000 0.52638 0.37944 1.00000
  Mo2 Mo 0.25000 0.97568 0.71464 1.00000
  Mo3 Mo 0.75000 0.02432 0.28536 1.00000
  Mo4 Mo 0.75000 0.64197 0.08759 1.00000
  Mo5 Mo 0.25000 0.47362 0.62056 1.00000
  Mo6 Mo 0.25000 0.35803 0.91241 1.00000
  P1 P 0.25000 0.76161 0.91259 1.00000
  P2 P 0.75000 0.26697 0.75141 1.00000
  P3 P 0.75000 0.75864 0.57969 1.00000
  P4 P 0.75000 0.23839 0.08741 1.00000
  P5 P 0.25000 0.24136 0.42031 1.00000
  P6 P 0.25000 0.73303 0.24859 1.00000
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