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Zr3Mo

Alexandria ALEX

Alex-ID: agm005493679 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr3Mo
Alex-ID
agm005493679
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
166.60
ų
Cell a
10.4260
Å
Cell b
10.4260
Å
Cell c
10.4260
Å
α angle
157.45
°
β angle
157.45
°
γ angle
32.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Mo
Zr
6.00 · 75.0%
Mo
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2316
eV/atom
Formation energy
0.1755
eV/atom
Corrected total energy
-71.5469
eV
Raw total energy
-71.5469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
11.1954
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3_974_spg139

Decomposition

ZrMo2 Zr

Computed at

2023-03-19 05:26:43.378747

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: agm005493679).

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 agm005493679
data_agm005493679
_cell_length_a     10.42599
_cell_length_b     10.42599
_cell_length_c     10.42599
_cell_angle_alpha  157.44533
_cell_angle_beta   157.44533
_cell_angle_gamma  32.11013
_cell_volume       166.60398
_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 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Zr3 Zr 0.75000 0.25000 0.50000 1.00000
  Zr4 Zr 0.25000 0.75000 0.50000 1.00000
  Zr5 Zr 0.12638 0.12638 0.00000 1.00000
  Zr6 Zr 0.87362 0.87362 0.00000 1.00000
  Mo1 Mo 0.37883 0.37883 0.00000 1.00000
  Mo2 Mo 0.62117 0.62117 0.00000 1.00000
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