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Ba2(CrH3)3

Alexandria ALEX

Alex-ID: agm006206352 · Space group: P-1 (#2)

Basic Information

Formula
Ba2(CrH3)3
Alex-ID
agm006206352
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
169.44
ų
Cell a
4.2835
Å
Cell b
11.6979
Å
Cell c
6.8165
Å
α angle
148.86
°
β angle
80.79
°
γ angle
104.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2(CrH3)3
Ba
2.00 · 14.3%
Cr
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2246
eV/atom
Formation energy
-0.1026
eV/atom
Corrected total energy
-63.3103
eV
Raw total energy
-63.3103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
4.3952
Total magnetisation
5.3678
μB

Additional Information

Prototype ID

A2B3C9_548_spg1

Decomposition

BaCrH5 Ba2CrH6 CrH

Computed at

2024-02-01 21:38:34

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: agm006206352).

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 agm006206352
data_agm006206352
_cell_length_a     4.28355
_cell_length_b     11.69789
_cell_length_c     6.81648
_cell_angle_alpha  148.86334
_cell_angle_beta   80.78870
_cell_angle_gamma  104.89901
_cell_volume       169.44330
_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
  Ba1 Ba 0.29196 0.73500 0.98947 1.00000
  Ba2 Ba 0.70804 0.26500 0.01053 1.00000
  Cr1 Cr 0.30041 0.69715 0.43023 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cr3 Cr 0.69959 0.30285 0.56977 1.00000
  H1 H 0.14101 0.92871 0.64655 1.00000
  H2 H 0.06382 0.28203 0.33583 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.93618 0.71797 0.66417 1.00000
  H5 H 0.29778 0.49893 0.32979 1.00000
  H6 H 0.70222 0.50107 0.67021 1.00000
  H7 H 0.85899 0.07129 0.35345 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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