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Y4TlRh

Alexandria ALEX

Alex-ID: agm005804040 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Y4TlRh
Alex-ID
agm005804040
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
647.21
ų
Cell a
9.7093
Å
Cell b
9.7093
Å
Cell c
9.7093
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4TlRh
Y
16.00 · 66.7%
Tl
4.00 · 16.7%
Rh
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5116
eV/atom
Corrected total energy
-154.5581
eV
Raw total energy
-154.5581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
16.2067
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Y4TlRh

Computed at

2023-07-31 15:07:57.838213

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: agm005804040).

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 agm005804040
data_agm005804040
_cell_length_a     9.70927
_cell_length_b     9.70927
_cell_length_c     9.70927
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00000
_cell_volume       647.20861
_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
  Y1 Y 0.39986 0.39986 0.39986 1.00000
  Y2 Y 0.80041 0.39986 0.39986 1.00000
  Y3 Y 0.39986 0.80041 0.39986 1.00000
  Y4 Y 0.39986 0.39986 0.80041 1.00000
  Y5 Y 0.56039 0.56039 0.93961 1.00000
  Y6 Y 0.93961 0.93961 0.56039 1.00000
  Y7 Y 0.56039 0.93961 0.56039 1.00000
  Y8 Y 0.93961 0.56039 0.93961 1.00000
  Y9 Y 0.93961 0.56039 0.56039 1.00000
  Y10 Y 0.56039 0.93961 0.93961 1.00000
  Y11 Y 0.18909 0.18909 0.81091 1.00000
  Y12 Y 0.81091 0.81091 0.18909 1.00000
  Y13 Y 0.18909 0.81091 0.18909 1.00000
  Y14 Y 0.81091 0.18909 0.81091 1.00000
  Y15 Y 0.81091 0.18909 0.18909 1.00000
  Y16 Y 0.18909 0.81091 0.81091 1.00000
  Tl1 Tl 0.16396 0.16396 0.16396 1.00000
  Tl2 Tl 0.50811 0.16396 0.16396 1.00000
  Tl3 Tl 0.16396 0.50811 0.16396 1.00000
  Tl4 Tl 0.16396 0.16396 0.50811 1.00000
  Rh1 Rh 0.60763 0.60763 0.60763 1.00000
  Rh2 Rh 0.17712 0.60763 0.60763 1.00000
  Rh3 Rh 0.60763 0.17712 0.60763 1.00000
  Rh4 Rh 0.60763 0.60763 0.17712 1.00000
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