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Al2CdMoOs

Alexandria ALEX

Alex-ID: agm001521283 · Space group: P4/mmm (#123)

Basic Information

Formula
Al2CdMoOs
Alex-ID
agm001521283
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
107.60
ų
Cell a
4.6562
Å
Cell b
4.9627
Å
Cell c
4.6562
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CdMoOs
Mo
1.00 · 20.0%
Os
1.00 · 20.0%
Al
2.00 · 40.0%
Cd
1.00 · 20.0%

Energy & Stability

Energy above hull
2.2808
eV/atom
Formation energy
1.9317
eV/atom
Corrected total energy
-20.8171
eV
Raw total energy
-20.8171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1649
Total magnetisation
2.4938
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

AlMo3 Al2Os Cd MoOs3

Computed at

2016-11-15 00:04:40

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: agm001521283).

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 agm001521283
data_agm001521283
_cell_length_a     4.65625
_cell_length_b     4.96274
_cell_length_c     4.65625
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       107.59533
_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
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.00000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
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