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Zr2Mo3

Alexandria ALEX

Alex-ID: agm005508327 · Space group: Fdd2 (#43)

Basic Information

Formula
Zr2Mo3
Alex-ID
agm005508327
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
194.30
ų
Cell a
8.4811
Å
Cell b
7.3401
Å
Cell c
5.8197
Å
α angle
79.33
°
β angle
58.27
°
γ angle
42.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Mo3
Zr
4.00 · 40.0%
Mo
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3250
eV/atom
Formation energy
0.1905
eV/atom
Corrected total energy
-97.2742
eV
Raw total energy
-97.2742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0747
eV
DOS at Fermi level
9.1950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

ZrMo2 Zr

Computed at

2023-03-20 13:28:46.530824

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: agm005508327).

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 agm005508327
data_agm005508327
_cell_length_a     8.48114
_cell_length_b     7.34011
_cell_length_c     5.81974
_cell_angle_alpha  79.33114
_cell_angle_beta   58.26626
_cell_angle_gamma  42.40260
_cell_volume       194.29728
_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 0.37723 0.51809 0.27152 1.00000
  Zr2 Zr 0.83316 0.27152 0.51809 1.00000
  Zr3 Zr 0.73191 0.87277 0.41684 1.00000
  Zr4 Zr 0.97848 0.41684 0.87277 1.00000
  Mo1 Mo 0.32228 0.44524 0.81866 1.00000
  Mo2 Mo 0.41381 0.81866 0.44524 1.00000
  Mo3 Mo 0.80476 0.92772 0.83619 1.00000
  Mo4 Mo 0.43134 0.83619 0.92772 1.00000
  Mo5 Mo 0.05352 0.94648 0.94648 1.00000
  Mo6 Mo 0.30352 0.19648 0.19648 1.00000
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