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Mg6TlRh5

Alexandria ALEX

Alex-ID: agm006111134 · Space group: Cmmm (#65)

Basic Information

Formula
Mg6TlRh5
Alex-ID
agm006111134
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
193.17
ų
Cell a
4.4654
Å
Cell b
6.4549
Å
Cell c
7.0809
Å
α angle
90.00
°
β angle
108.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg6TlRh5
Mg
6.00 · 50.0%
Rh
5.00 · 41.7%
Tl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.4214
eV/atom
Corrected total energy
-53.7481
eV
Raw total energy
-53.7481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
4.5413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Mg7Rh5 Tl MgRh

Computed at

2023-08-31 19:56:00.258023

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: agm006111134).

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 agm006111134
data_agm006111134
_cell_length_a     4.46539
_cell_length_b     6.45490
_cell_length_c     7.08091
_cell_angle_alpha  90.00000
_cell_angle_beta   108.83128
_cell_angle_gamma  89.99994
_cell_volume       193.17280
_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 0.82576 0.73680 0.64924 1.00000
  Mg2 Mg 0.82576 0.26319 0.64924 1.00000
  Mg3 Mg 0.50000 0.27528 0.00000 1.00000
  Mg4 Mg 0.50000 0.72472 1.00000 1.00000
  Mg5 Mg 0.17424 0.73681 0.35076 1.00000
  Mg6 Mg 0.17424 0.26320 0.35076 1.00000
  Rh1 Rh 0.66336 0.50000 0.32779 1.00000
  Rh2 Rh 0.34002 1.00000 0.67731 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.65998 0.00000 0.32269 1.00000
  Rh5 Rh 0.33664 0.50000 0.67221 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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