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CdIn(H4Os)2

Alexandria ALEX

Alex-ID: agm007170351 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CdIn(H4Os)2
Alex-ID
agm007170351
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.04
ų
Cell a
4.9068
Å
Cell b
4.8129
Å
Cell c
6.6758
Å
α angle
110.51
°
β angle
88.14
°
γ angle
119.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdIn(H4Os)2
Cd
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1243
eV/atom
Formation energy
0.0564
eV/atom
Corrected total energy
-51.3934
eV
Raw total energy
-51.3934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1050_spg2

Decomposition

CdH8Os InH6Os Cd Os

Computed at

2024-03-05 21:06:39.891466

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: agm007170351).

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 agm007170351
data_agm007170351
_cell_length_a     4.90685
_cell_length_b     4.81286
_cell_length_c     6.67577
_cell_angle_alpha  110.50733
_cell_angle_beta   88.13540
_cell_angle_gamma  119.19696
_cell_volume       127.04374
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  H1 H 0.07891 0.61086 0.71847 1.00000
  H2 H 0.52772 0.37869 0.85646 1.00000
  H3 H 0.92109 0.38914 0.28153 1.00000
  H4 H 0.07437 0.19877 0.71880 1.00000
  H5 H 0.92563 0.80123 0.28120 1.00000
  H6 H 0.52991 0.00878 0.85568 1.00000
  H7 H 0.47009 0.99122 0.14432 1.00000
  H8 H 0.47228 0.62131 0.14354 1.00000
  Os1 Os 0.32692 0.60472 0.87755 1.00000
  Os2 Os 0.67308 0.39528 0.12245 1.00000
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