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Zr(MoP4)2

Alexandria ALEX

Alex-ID: agm005508636 · Space group: P-1 (#2)

Basic Information

Formula
Zr(MoP4)2
Alex-ID
agm005508636
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
206.55
ų
Cell a
6.4453
Å
Cell b
8.7066
Å
Cell c
4.6696
Å
α angle
80.32
°
β angle
84.48
°
γ angle
124.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(MoP4)2
Mo
2.00 · 18.2%
P
8.00 · 72.7%
Zr
1.00 · 9.1%

Energy & Stability

Energy above hull
0.4399
eV/atom
Formation energy
-0.1173
eV/atom
Corrected total energy
-74.7796
eV
Raw total energy
-74.7796
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
5.7049
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_881_spg2

Decomposition

MoP4 ZrP2 MoP2

Computed at

2023-03-15 11:41:42.987967

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: agm005508636).

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 agm005508636
data_agm005508636
_cell_length_a     6.44534
_cell_length_b     8.70662
_cell_length_c     4.66957
_cell_angle_alpha  80.32050
_cell_angle_beta   84.48410
_cell_angle_gamma  124.62406
_cell_volume       206.54660
_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 0.75446 0.37430 0.21997 1.00000
  Mo2 Mo 0.24554 0.62570 0.78003 1.00000
  P1 P 0.86313 0.66283 0.87787 1.00000
  P2 P 0.29709 0.23448 0.41688 1.00000
  P3 P 0.67434 0.08232 0.09977 1.00000
  P4 P 0.13687 0.33717 0.12213 1.00000
  P5 P 0.32566 0.91768 0.90023 1.00000
  P6 P 0.70291 0.76552 0.58312 1.00000
  P7 P 0.84423 0.33862 0.71021 1.00000
  P8 P 0.15577 0.66138 0.28979 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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