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MgTlRh

Alexandria ALEX

Alex-ID: agm005694488 · Space group: Imma (#74)

Basic Information

Formula
MgTlRh
Alex-ID
agm005694488
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
128.80
ų
Cell a
5.5206
Å
Cell b
5.5206
Å
Cell c
5.5206
Å
α angle
105.46
°
β angle
109.12
°
γ angle
113.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTlRh
Mg
2.00 · 33.3%
Tl
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.2519
eV/atom
Corrected total energy
-24.1363
eV
Raw total energy
-24.1363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
2.3099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_222_spg69

Decomposition

Tl MgRh

Computed at

2023-06-17 19:58:40.577136

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: agm005694488).

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 agm005694488
data_agm005694488
_cell_length_a     5.52057
_cell_length_b     5.52057
_cell_length_c     5.52057
_cell_angle_alpha  105.46334
_cell_angle_beta   109.12118
_cell_angle_gamma  113.94196
_cell_volume       128.80035
_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 0.49871 0.62125 0.61995 1.00000
  Mg2 Mg 0.50129 0.12125 0.12254 1.00000
  Tl1 Tl 0.00142 0.12399 0.62541 1.00000
  Tl2 Tl 0.99858 0.62399 0.12257 1.00000
  Rh1 Rh 0.00000 0.62268 0.62268 1.00000
  Rh2 Rh 0.50000 0.12268 0.62268 1.00000
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