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SrTlRh

Alexandria ALEX

Alex-ID: agm003599525 · Space group: Imma (#74)

Basic Information

Formula
SrTlRh
Alex-ID
agm003599525
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
165.04
ų
Cell a
5.5498
Å
Cell b
6.1623
Å
Cell c
6.1620
Å
α angle
69.56
°
β angle
63.19
°
γ angle
63.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTlRh
Sr
2.00 · 33.3%
Tl
2.00 · 33.3%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1369
eV/atom
Formation energy
-0.2003
eV/atom
Corrected total energy
-24.0165
eV
Raw total energy
-24.0165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
5.2579
Total magnetisation
-0.3305
μB

Additional Information

Prototype ID

ABC_7766_spg74

Decomposition

SrTlRh

Computed at

2022-03-10 04:51:23.053387

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: agm003599525).

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 agm003599525
data_agm003599525
_cell_length_a     5.54983
_cell_length_b     6.16226
_cell_length_c     6.16197
_cell_angle_alpha  69.56215
_cell_angle_beta   63.19391
_cell_angle_gamma  63.19408
_cell_volume       165.04160
_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
  Sr1 Sr 0.96077 0.76770 0.95484 1.00000
  Sr2 Sr 0.46077 0.26784 0.45469 1.00000
  Tl1 Tl 0.21064 0.93023 0.29250 1.00000
  Tl2 Tl 0.71060 0.60558 0.61722 1.00000
  Rh1 Rh 0.46088 0.26769 0.95473 1.00000
  Rh2 Rh 0.96086 0.26777 0.95466 1.00000
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