NiMo8P3
Alexandria ALEXAlex-ID: agm006222735 · Space group: P1 (#1)
Basic Information
Formula
NiMo8P3
Alex-ID
agm006222735
Elements
3
Sites
48
Space group
P1 (#1)
Crystal system
triclinic
Volume
689.74
ų
Cell a
4.7934
Å
Cell b
7.3348
Å
Cell c
20.8680
Å
α angle
87.62
°
β angle
83.60
°
γ angle
71.09
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NiMo8P3
Ni
4.00 · 8.3%
Mo
32.00 · 66.7%
P
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0216
eV/atom
Formation energy
-0.3601
eV/atom
Corrected total energy
-451.9327
eV
Raw total energy
-451.9327
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
31.0642
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C8_113_spg1
Decomposition
Mo3P NiMoP Mo
Computed at
2024-10-21 12:41:11
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: agm006222735).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006222735
data_agm006222735
_cell_length_a 4.79338
_cell_length_b 7.33479
_cell_length_c 20.86798
_cell_angle_alpha 87.62444
_cell_angle_beta 83.59941
_cell_angle_gamma 71.08678
_cell_volume 689.73720
_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 0.42417 0.90898 0.16574 1.00000
Ni2 Ni 0.81323 0.86954 0.49843 1.00000
Ni3 Ni 0.13608 0.88026 0.82883 1.00000
Ni4 Ni 0.83324 0.09211 0.16777 1.00000
Mo1 Mo 0.04074 0.69171 0.16620 1.00000
Mo2 Mo 0.39526 0.67701 0.49918 1.00000
Mo3 Mo 0.72308 0.68125 0.83200 1.00000
Mo4 Mo 0.22850 0.31395 0.16738 1.00000
Mo5 Mo 0.59153 0.30209 0.49958 1.00000
Mo6 Mo 0.91671 0.30659 0.83598 1.00000
Mo7 Mo 0.71093 0.50315 0.10574 1.00000
Mo8 Mo 0.05073 0.49857 0.43751 1.00000
Mo9 Mo 0.38454 0.49618 0.77145 1.00000
Mo10 Mo 0.65321 0.50289 0.22755 1.00000
Mo11 Mo 0.98985 0.49838 0.56165 1.00000
Mo12 Mo 0.31264 0.50721 0.89552 1.00000
Mo13 Mo 0.68225 0.85682 0.28152 1.00000
Mo14 Mo 0.01796 0.85367 0.61767 1.00000
Mo15 Mo 0.33605 0.86173 0.95158 1.00000
Mo16 Mo 0.14610 0.14510 0.05306 1.00000
Mo17 Mo 0.48131 0.15108 0.37808 1.00000
Mo18 Mo 0.81734 0.14406 0.71629 1.00000
Mo19 Mo 0.79518 0.85626 0.05095 1.00000
Mo20 Mo 0.13551 0.85407 0.38027 1.00000
Mo21 Mo 0.47490 0.85035 0.71402 1.00000
Mo22 Mo 0.03593 0.14541 0.28148 1.00000
Mo23 Mo 0.36216 0.15047 0.62091 1.00000
Mo24 Mo 0.68285 0.15899 0.95753 1.00000
Mo25 Mo 0.19933 0.08428 0.49992 1.00000
Mo26 Mo 0.52451 0.08657 0.83878 1.00000
Mo27 Mo 0.24397 0.50003 0.03154 1.00000
Mo28 Mo 0.58016 0.50456 0.36630 1.00000
Mo29 Mo 0.92221 0.49529 0.69978 1.00000
Mo30 Mo 0.11180 0.50157 0.30155 1.00000
Mo31 Mo 0.45250 0.50453 0.63312 1.00000
Mo32 Mo 0.76822 0.51800 0.96703 1.00000
P1 P 0.23001 0.79321 0.26075 1.00000
P2 P 0.56269 0.80344 0.59085 1.00000
P3 P 0.88019 0.81733 0.92281 1.00000
P4 P 0.61122 0.20761 0.07543 1.00000
P5 P 0.94600 0.20633 0.40159 1.00000
P6 P 0.28073 0.20064 0.73978 1.00000
P7 P 0.32322 0.79120 0.07081 1.00000
P8 P 0.65414 0.80232 0.40601 1.00000
P9 P 0.99845 0.79028 0.73733 1.00000
P10 P 0.52118 0.21005 0.26045 1.00000
P11 P 0.84933 0.20678 0.59760 1.00000
P12 P 0.16817 0.21809 0.93471 1.00000
