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Ca2CrH6Os

Alexandria ALEX

Alex-ID: agm007610016 · Space group: P-3m1 (#164)

Basic Information

Formula
Ca2CrH6Os
Alex-ID
agm007610016
Elements
4
Sites
10
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
119.08
ų
Cell a
5.0074
Å
Cell b
5.0074
Å
Cell c
5.4851
Å
α angle
89.98
°
β angle
89.98
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CrH6Os
Ca
2.00 · 20.0%
Cr
1.00 · 10.0%
H
6.00 · 60.0%
Os
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2931
eV/atom
Formation energy
-0.3327
eV/atom
Corrected total energy
-47.6227
eV
Raw total energy
-47.6226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1375
eV
DOS at Fermi level
3.0132
Total magnetisation
4.1828
μB

Additional Information

Prototype ID

ABC2D6_442_spg164

Decomposition

Ca2H6Os Cr

Computed at

2024-02-07 15:26:20

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: agm007610016).

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 agm007610016
data_agm007610016
_cell_length_a     5.00738
_cell_length_b     5.00738
_cell_length_c     5.48509
_cell_angle_alpha  89.97916
_cell_angle_beta   89.97916
_cell_angle_gamma  59.97780
_cell_volume       119.07961
_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
  Ca1 Ca 0.33337 0.33337 0.70021 1.00000
  Ca2 Ca 0.66663 0.66663 0.29979 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.15691 0.68533 0.30278 1.00000
  H2 H 0.15618 0.15618 0.30009 1.00000
  H3 H 0.68533 0.15691 0.30278 1.00000
  H4 H 0.84382 0.84382 0.69991 1.00000
  H5 H 0.31467 0.84309 0.69722 1.00000
  H6 H 0.84309 0.31467 0.69722 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
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