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TaCdH7Os2

Alexandria ALEX

Alex-ID: agm006756409 · Space group: P2 (#3)

Alexandria Database API

Basic Information

Formula
TaCdH7Os2
Alex-ID
agm006756409
Elements
4
Sites
11
Space group
P2 (#3)
Crystal system
monoclinic
Volume
110.39
ų
Cell a
3.0247
Å
Cell b
3.0233
Å
Cell c
12.0858
Å
α angle
89.63
°
β angle
87.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCdH7Os2
Ta
1.00 · 9.1%
Cd
1.00 · 9.1%
H
7.00 · 63.6%
Os
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-0.0275
eV/atom
Corrected total energy
-58.2165
eV
Raw total energy
-58.2165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
3.7290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_263_spg5

Decomposition

Ta3Os4 CdH8Os Ta2H2Os Cd

Computed at

2024-03-16 02:08:32.514086

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: agm006756409).

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 agm006756409
data_agm006756409
_cell_length_a     3.02469
_cell_length_b     3.02327
_cell_length_c     12.08579
_cell_angle_alpha  89.63084
_cell_angle_beta   87.22670
_cell_angle_gamma  89.99775
_cell_volume       110.38630
_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
  Ta1 Ta 0.47666 0.52124 0.00001 1.00000
  Cd1 Cd 0.98412 0.04108 0.49973 1.00000
  H1 H 0.52212 0.02727 0.76636 1.00000
  H2 H 0.97663 0.02145 0.00006 1.00000
  H3 H 0.92943 0.51491 0.23386 1.00000
  H4 H 0.91642 0.01230 0.29916 1.00000
  H5 H 0.02353 0.52712 0.76621 1.00000
  H6 H 0.03678 0.02846 0.70088 1.00000
  H7 H 0.43111 0.01416 0.23370 1.00000
  Os1 Os 0.94475 0.01670 0.16217 1.00000
  Os2 Os 0.00844 0.02531 0.83787 1.00000
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