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Mo3P

Alexandria ALEX

Alex-ID: agm005498838 · Space group: I4/mmm (#139)

Basic Information

Formula
Mo3P
Alex-ID
agm005498838
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
119.25
ų
Cell a
9.3670
Å
Cell b
9.3670
Å
Cell c
9.3670
Å
α angle
157.60
°
β angle
157.60
°
γ angle
31.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mo3P
Mo
6.00 · 75.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4343
eV/atom
Formation energy
0.0726
eV/atom
Corrected total energy
-75.2259
eV
Raw total energy
-75.2259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
6.3869
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Mo3P

Computed at

2023-03-19 03:21:56.785317

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: agm005498838).

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 agm005498838
data_agm005498838
_cell_length_a     9.36700
_cell_length_b     9.36700
_cell_length_c     9.36700
_cell_angle_alpha  157.60037
_cell_angle_beta   157.60037
_cell_angle_gamma  31.88641
_cell_volume       119.25148
_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
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
  Mo3 Mo 0.75000 0.25000 0.50000 1.00000
  Mo4 Mo 0.25000 0.75000 0.50000 1.00000
  Mo5 Mo 0.87313 0.87313 0.00000 1.00000
  Mo6 Mo 0.12687 0.12687 0.00000 1.00000
  P1 P 0.62131 0.62131 0.00000 1.00000
  P2 P 0.37869 0.37869 0.00000 1.00000
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