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Mg6B5Rh11

Alexandria ALEX

Alex-ID: agm008603733 · Space group: Pmm2 (#25)

Alexandria Database API

Basic Information

Formula
Mg6B5Rh11
Alex-ID
agm008603733
Elements
3
Sites
22
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
288.02
ų
Cell a
2.9173
Å
Cell b
8.6427
Å
Cell c
11.4231
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6B5Rh11
Mg
6.00 · 27.3%
B
5.00 · 22.7%
Rh
11.00 · 50.0%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
-0.5375
eV/atom
Corrected total energy
-135.6457
eV
Raw total energy
-135.6457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
8.3880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_1_spg25

Decomposition

Mg3B2Rh5 Mg6B6Rh11 B4Rh5

Computed at

2024-05-01 23:25:19.647583

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: agm008603733).

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 agm008603733
data_agm008603733
_cell_length_a     2.91731
_cell_length_b     8.64273
_cell_length_c     11.42313
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       288.01774
_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 0.50000 0.34631 0.50000 1.00000
  Mg2 Mg 0.50000 0.65542 0.50000 1.00000
  Mg3 Mg 0.50000 0.99772 0.50000 1.00000
  Mg4 Mg 0.50000 0.50620 0.00000 1.00000
  Mg5 Mg 0.50000 0.99732 0.19952 1.00000
  Mg6 Mg 0.50000 0.99732 0.80048 1.00000
  B1 B 0.50000 0.31842 0.26756 1.00000
  B2 B 0.50000 0.69050 0.25109 1.00000
  B3 B 0.50000 0.69050 0.74891 1.00000
  B4 B 0.50000 0.31842 0.73244 1.00000
  B5 B 0.50000 0.16885 0.00000 1.00000
  Rh1 Rh 0.00000 0.50075 0.30850 1.00000
  Rh2 Rh 0.00000 0.50075 0.69150 1.00000
  Rh3 Rh 0.00000 0.17631 0.35390 1.00000
  Rh4 Rh 0.00000 0.82252 0.35307 1.00000
  Rh5 Rh 0.00000 0.82252 0.64693 1.00000
  Rh6 Rh 0.00000 0.17631 0.64610 1.00000
  Rh7 Rh 0.00000 0.27709 0.12291 1.00000
  Rh8 Rh 0.00000 0.72853 0.12073 1.00000
  Rh9 Rh 0.00000 0.72853 0.87927 1.00000
  Rh10 Rh 0.00000 0.27709 0.87709 1.00000
  Rh11 Rh 0.00000 0.99461 0.00000 1.00000
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