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Ba2CuH6Rh

Alexandria ALEX

Alex-ID: agm004929664 · Space group: Fm-3m (#225)

Basic Information

Formula
Ba2CuH6Rh
Alex-ID
agm004929664
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
130.74
ų
Cell a
5.7148
Å
Cell b
5.7148
Å
Cell c
5.6943
Å
α angle
120.21
°
β angle
120.21
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CuH6Rh
Ba
2.00 · 20.0%
Cu
1.00 · 10.0%
H
6.00 · 60.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0933
eV/atom
Formation energy
-0.4695
eV/atom
Corrected total energy
-39.4900
eV
Raw total energy
-39.4900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
1.7367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ba2H6Rh Cu

Computed at

2022-07-23 12:20:46.332102

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: agm004929664).

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 agm004929664
data_agm004929664
_cell_length_a     5.71482
_cell_length_b     5.71480
_cell_length_c     5.69427
_cell_angle_alpha  120.21468
_cell_angle_beta   120.21499
_cell_angle_gamma  89.91228
_cell_volume       130.74404
_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 0.75002 0.25032 0.49982 1.00000
  Ba2 Ba 0.24980 0.75051 0.49981 1.00000
  Cu1 Cu 0.50011 0.50048 0.00017 1.00000
  H1 H 0.78268 0.78319 0.00089 1.00000
  H2 H 0.78045 0.78096 0.55970 1.00000
  H3 H 0.21710 0.21761 0.99866 1.00000
  H4 H 0.78210 0.21817 0.99977 1.00000
  H5 H 0.21920 0.21971 0.43963 1.00000
  H6 H 0.21764 0.78262 0.99977 1.00000
  Rh1 Rh 0.99987 0.00038 0.99974 1.00000
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