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Ba2Er(CrH4)3

Alexandria ALEX

Alex-ID: agm006677348 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ba2Er(CrH4)3
Alex-ID
agm006677348
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
188.77
ų
Cell a
6.4077
Å
Cell b
6.4077
Å
Cell c
6.4077
Å
α angle
60.65
°
β angle
60.65
°
γ angle
60.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Er(CrH4)3
Ba
2.00 · 11.1%
Er
1.00 · 5.6%
Cr
3.00 · 16.7%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-0.3185
eV/atom
Corrected total energy
-81.8886
eV
Raw total energy
-81.8886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
5.0181
Total magnetisation
5.1874
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Ba2CrH6 BaCrH5 ErH3 CrH

Computed at

2024-02-23 10:11:51

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: agm006677348).

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 agm006677348
data_agm006677348
_cell_length_a     6.40766
_cell_length_b     6.40766
_cell_length_c     6.40766
_cell_angle_alpha  60.65245
_cell_angle_beta   60.65245
_cell_angle_gamma  60.65245
_cell_volume       188.77059
_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 0.38789 0.38789 0.38789 1.00000
  Ba2 Ba 0.61211 0.61211 0.61211 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  H1 H 0.69922 0.12511 0.69922 1.00000
  H2 H 0.11689 0.59464 0.11689 1.00000
  H3 H 0.59464 0.11689 0.11689 1.00000
  H4 H 0.12511 0.69922 0.69922 1.00000
  H5 H 0.11689 0.11689 0.59464 1.00000
  H6 H 0.69922 0.69922 0.12511 1.00000
  H7 H 0.30078 0.87489 0.30078 1.00000
  H8 H 0.88311 0.40536 0.88311 1.00000
  H9 H 0.40536 0.88311 0.88311 1.00000
  H10 H 0.87489 0.30078 0.30078 1.00000
  H11 H 0.88311 0.88311 0.40536 1.00000
  H12 H 0.30078 0.30078 0.87489 1.00000
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