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Y4Mo5

Alexandria ALEX

Alex-ID: agm005525762 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Y4Mo5
Alex-ID
agm005525762
Elements
2
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
374.45
ų
Cell a
8.7150
Å
Cell b
8.7150
Å
Cell c
5.6929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4Mo5
Y
8.00 · 44.4%
Mo
10.00 · 55.6%

Energy & Stability

Energy above hull
0.7068
eV/atom
Formation energy
0.7068
eV/atom
Corrected total energy
-147.2923
eV
Raw total energy
-147.2923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.9827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_55_spg193

Decomposition

Mo Y

Computed at

2023-08-13 22:24:44

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: agm005525762).

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 agm005525762
data_agm005525762
_cell_length_a     8.71495
_cell_length_b     8.71495
_cell_length_c     5.69295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.00000
_cell_volume       374.45349
_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 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.66289 0.33711 0.25000 1.00000
  Y4 Y 0.00000 0.66289 0.25000 1.00000
  Y5 Y 0.33711 0.00000 0.25000 1.00000
  Y6 Y 0.33711 0.66289 0.75000 1.00000
  Y7 Y 0.00000 0.33711 0.75000 1.00000
  Y8 Y 0.66289 0.00000 0.75000 1.00000
  Mo1 Mo 0.35395 0.64605 0.25000 1.00000
  Mo2 Mo 0.00000 0.35395 0.25000 1.00000
  Mo3 Mo 0.64605 0.00000 0.25000 1.00000
  Mo4 Mo 0.64605 0.35395 0.75000 1.00000
  Mo5 Mo 0.00000 0.64605 0.75000 1.00000
  Mo6 Mo 0.35395 0.00000 0.75000 1.00000
  Mo7 Mo 0.33333 0.33333 0.00000 1.00000
  Mo8 Mo 0.66667 0.66667 0.50000 1.00000
  Mo9 Mo 0.66667 0.66667 0.00000 1.00000
  Mo10 Mo 0.33333 0.33333 0.50000 1.00000
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