Navigation

HEAS Data Platform · Materials Science Database

Cd2(MoH3)3

Alexandria ALEX

Alex-ID: agm006191998 · Space group: P1 (#1)

Basic Information

Formula
Cd2(MoH3)3
Alex-ID
agm006191998
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
127.78
ų
Cell a
6.0785
Å
Cell b
3.1272
Å
Cell c
7.2057
Å
α angle
90.62
°
β angle
80.75
°
γ angle
108.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2(MoH3)3
Cd
2.00 · 14.3%
Mo
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1841
eV/atom
Formation energy
0.1171
eV/atom
Corrected total energy
-61.8592
eV
Raw total energy
-61.8592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_871_spg12

Decomposition

MoH Cd CdH4

Computed at

2024-02-02 03:34:31

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: agm006191998).

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 agm006191998
data_agm006191998
_cell_length_a     6.07852
_cell_length_b     3.12723
_cell_length_c     7.20570
_cell_angle_alpha  90.62446
_cell_angle_beta   80.74726
_cell_angle_gamma  108.89652
_cell_volume       127.77979
_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 0.28160 0.56965 0.67774 1.00000
  Cd2 Cd 0.60872 0.27853 0.39213 1.00000
  Mo1 Mo 0.36051 0.63948 0.10059 1.00000
  Mo2 Mo 0.93344 0.00593 0.10347 1.00000
  Mo3 Mo 0.72018 0.37681 0.82087 1.00000
  H1 H 0.87790 0.90949 0.34502 1.00000
  H2 H 0.09388 0.36250 0.27915 1.00000
  H3 H 0.67554 0.85607 0.98447 1.00000
  H4 H 0.99181 0.80520 0.82671 1.00000
  H5 H 0.75821 0.89662 0.68584 1.00000
  H6 H 0.32847 0.10914 0.24804 1.00000
  H7 H 0.87598 0.46008 0.59305 1.00000
  H8 H 0.09838 0.58140 0.99868 1.00000
  H9 H 0.39538 0.14912 0.94424 1.00000
Get direct link