Navigation

HEAS Data Platform · Materials Science Database

Zr4Mo

Alexandria ALEX

Alex-ID: agm005506747 · Space group: Fd-3m (#227)

Basic Information

Formula
Zr4Mo
Alex-ID
agm005506747
Elements
2
Sites
10
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
247.30
ų
Cell a
7.0455
Å
Cell b
7.0455
Å
Cell c
7.0455
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Mo
Zr
8.00 · 80.0%
Mo
2.00 · 20.0%

Energy & Stability

Energy above hull
0.9523
eV/atom
Formation energy
0.9074
eV/atom
Corrected total energy
-80.9729
eV
Raw total energy
-80.9729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.3914
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_270_spg227

Decomposition

ZrMo2 Zr

Computed at

2023-03-20 13:28:44.560186

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: agm005506747).

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 agm005506747
data_agm005506747
_cell_length_a     7.04549
_cell_length_b     7.04549
_cell_length_c     7.04549
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       247.29670
_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
  Zr1 Zr 0.89375 0.89375 0.89375 1.00000
  Zr2 Zr 0.31875 0.89375 0.89375 1.00000
  Zr3 Zr 0.89375 0.89375 0.31875 1.00000
  Zr4 Zr 0.93125 0.35625 0.35625 1.00000
  Zr5 Zr 0.35625 0.35625 0.35625 1.00000
  Zr6 Zr 0.89375 0.31875 0.89375 1.00000
  Zr7 Zr 0.35625 0.35625 0.93125 1.00000
  Zr8 Zr 0.35625 0.93125 0.35625 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Mo2 Mo 0.75000 0.75000 0.75000 1.00000
Get direct link