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MoP4Pb

Alexandria ALEX

Alex-ID: agm005509362 · Space group: C2/c (#15)

Basic Information

Formula
MoP4Pb
Alex-ID
agm005509362
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
240.86
ų
Cell a
8.0011
Å
Cell b
8.0019
Å
Cell c
8.3912
Å
α angle
136.24
°
β angle
136.30
°
γ angle
69.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoP4Pb
Pb
2.00 · 16.7%
P
8.00 · 66.7%
Mo
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3758
eV/atom
Formation energy
0.0962
eV/atom
Corrected total energy
-71.2029
eV
Raw total energy
-71.2029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0448
eV
DOS at Fermi level
4.6426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1485_spg70

Decomposition

MoP4 Pb

Computed at

2023-05-16 21:53:06

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: agm005509362).

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 agm005509362
data_agm005509362
_cell_length_a     8.00107
_cell_length_b     8.00192
_cell_length_c     8.39119
_cell_angle_alpha  136.23697
_cell_angle_beta   136.30041
_cell_angle_gamma  69.09807
_cell_volume       240.86452
_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
  Pb1 Pb 0.06138 0.93772 0.74929 1.00000
  Pb2 Pb 0.93862 0.06228 0.25071 1.00000
  P1 P 0.34969 0.57221 0.88325 1.00000
  P2 P 0.66181 0.06727 0.76148 1.00000
  P3 P 0.93269 0.33828 0.73862 1.00000
  P4 P 0.42840 0.65045 0.61711 1.00000
  P5 P 0.65031 0.42779 0.11675 1.00000
  P6 P 0.33819 0.93273 0.23852 1.00000
  P7 P 0.06731 0.66172 0.26138 1.00000
  P8 P 0.57160 0.34955 0.38289 1.00000
  Mo1 Mo 0.38842 0.61190 0.25012 1.00000
  Mo2 Mo 0.61158 0.38810 0.74988 1.00000
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