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CdMo

Alexandria ALEX

Alex-ID: agm004463232 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
CdMo
Alex-ID
agm004463232
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
618.50
ų
Cell a
8.2593
Å
Cell b
15.5126
Å
Cell c
4.8275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdMo
Cd
16.00 · 50.0%
Mo
16.00 · 50.0%

Energy & Stability

Energy above hull
0.7458
eV/atom
Formation energy
0.7458
eV/atom
Corrected total energy
-164.2106
eV
Raw total energy
-164.2106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
31.3736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2174_spg70

Decomposition

Mo Cd

Computed at

2022-05-30 09:31:45.100712

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: agm004463232).

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 agm004463232
data_agm004463232
_cell_length_a     8.25927
_cell_length_b     15.51256
_cell_length_c     4.82745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       618.50455
_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
  Cd1 Cd 0.33500 0.00000 0.00000 1.00000
  Cd2 Cd 0.66500 0.00000 0.00000 1.00000
  Cd3 Cd 0.91500 0.75000 0.25000 1.00000
  Cd4 Cd 0.58500 0.75000 0.25000 1.00000
  Cd5 Cd 0.33500 0.50000 0.50000 1.00000
  Cd6 Cd 0.66500 0.50000 0.50000 1.00000
  Cd7 Cd 0.91500 0.25000 0.75000 1.00000
  Cd8 Cd 0.58500 0.25000 0.75000 1.00000
  Cd9 Cd 0.83500 0.00000 0.50000 1.00000
  Cd10 Cd 0.16500 0.00000 0.50000 1.00000
  Cd11 Cd 0.41500 0.75000 0.75000 1.00000
  Cd12 Cd 0.08500 0.75000 0.75000 1.00000
  Cd13 Cd 0.83500 0.50000 0.00000 1.00000
  Cd14 Cd 0.16500 0.50000 0.00000 1.00000
  Cd15 Cd 0.41500 0.25000 0.25000 1.00000
  Cd16 Cd 0.08500 0.25000 0.25000 1.00000
  Mo1 Mo 0.00000 0.91823 0.00000 1.00000
  Mo2 Mo 0.00000 0.08177 0.00000 1.00000
  Mo3 Mo 0.25000 0.83177 0.25000 1.00000
  Mo4 Mo 0.25000 0.66823 0.25000 1.00000
  Mo5 Mo 0.00000 0.41823 0.50000 1.00000
  Mo6 Mo 0.00000 0.58177 0.50000 1.00000
  Mo7 Mo 0.25000 0.33177 0.75000 1.00000
  Mo8 Mo 0.25000 0.16823 0.75000 1.00000
  Mo9 Mo 0.50000 0.91823 0.50000 1.00000
  Mo10 Mo 0.50000 0.08177 0.50000 1.00000
  Mo11 Mo 0.75000 0.83177 0.75000 1.00000
  Mo12 Mo 0.75000 0.66823 0.75000 1.00000
  Mo13 Mo 0.50000 0.41823 0.00000 1.00000
  Mo14 Mo 0.50000 0.58177 0.00000 1.00000
  Mo15 Mo 0.75000 0.33177 0.25000 1.00000
  Mo16 Mo 0.75000 0.16823 0.25000 1.00000
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