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MgBi(H3Rh)2

Alexandria ALEX

Alex-ID: agm007705478 · Space group: C2/c (#15)

Basic Information

Formula
MgBi(H3Rh)2
Alex-ID
agm007705478
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
214.04
ų
Cell a
6.8642
Å
Cell b
6.8642
Å
Cell c
4.8146
Å
α angle
76.29
°
β angle
76.29
°
γ angle
85.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBi(H3Rh)2
Mg
2.00 · 10.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1050
eV/atom
Formation energy
-0.1438
eV/atom
Corrected total energy
-82.1094
eV
Raw total energy
-82.1094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0395
eV
DOS at Fermi level
2.9152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_93_spg15

Decomposition

MgH5Rh2 BiH9 Bi2Rh Mg2H7Rh

Computed at

2024-02-08 23:59:26

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: agm007705478).

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 agm007705478
data_agm007705478
_cell_length_a     6.86417
_cell_length_b     6.86417
_cell_length_c     4.81461
_cell_angle_alpha  76.28550
_cell_angle_beta   76.28550
_cell_angle_gamma  85.47147
_cell_volume       214.03568
_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
  Mg1 Mg 0.11212 0.88788 0.25000 1.00000
  Mg2 Mg 0.88788 0.11212 0.75000 1.00000
  Bi1 Bi 0.61500 0.38500 0.25000 1.00000
  Bi2 Bi 0.38500 0.61500 0.75000 1.00000
  H1 H 0.62166 0.08371 0.05660 1.00000
  H2 H 0.91629 0.37834 0.44340 1.00000
  H3 H 0.37834 0.91629 0.94340 1.00000
  H4 H 0.08371 0.62166 0.55660 1.00000
  H5 H 0.78922 0.77219 0.14967 1.00000
  H6 H 0.22781 0.21078 0.35033 1.00000
  H7 H 0.21078 0.22781 0.85033 1.00000
  H8 H 0.77219 0.78922 0.64967 1.00000
  H9 H 0.44377 0.92591 0.38351 1.00000
  H10 H 0.07409 0.55623 0.11649 1.00000
  H11 H 0.55623 0.07409 0.61649 1.00000
  H12 H 0.92591 0.44377 0.88351 1.00000
  Rh1 Rh 0.96306 0.70752 0.84003 1.00000
  Rh2 Rh 0.29248 0.03694 0.65997 1.00000
  Rh3 Rh 0.03694 0.29248 0.15997 1.00000
  Rh4 Rh 0.70752 0.96306 0.34003 1.00000
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