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YMo5

Alexandria ALEX

Alex-ID: agm005461874 · Space group: C2/m (#12)

Basic Information

Formula
YMo5
Alex-ID
agm005461874
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.88
ų
Cell a
5.4496
Å
Cell b
5.4496
Å
Cell c
6.5368
Å
α angle
72.39
°
β angle
72.39
°
γ angle
34.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMo5
Y
1.00 · 16.7%
Mo
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2014
eV/atom
Formation energy
0.2014
eV/atom
Corrected total energy
-59.4101
eV
Raw total energy
-59.4101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7170
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

Mo Y

Computed at

2023-03-22 01:52:57.559906

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: agm005461874).

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 agm005461874
data_agm005461874
_cell_length_a     5.44964
_cell_length_b     5.44964
_cell_length_c     6.53685
_cell_angle_alpha  72.38944
_cell_angle_beta   72.38944
_cell_angle_gamma  34.34139
_cell_volume       103.88038
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.17379 0.17379 0.67608 1.00000
  Mo2 Mo 0.50000 0.50000 0.00000 1.00000
  Mo3 Mo 0.82621 0.82621 0.32392 1.00000
  Mo4 Mo 0.82253 0.82253 0.84978 1.00000
  Mo5 Mo 0.17747 0.17747 0.15022 1.00000
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