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Er3TlRh

Alexandria ALEX

Alex-ID: agm005802285 · Space group: Fmmm (#69)

Basic Information

Formula
Er3TlRh
Alex-ID
agm005802285
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
255.89
ų
Cell a
5.8050
Å
Cell b
5.8050
Å
Cell c
8.7902
Å
α angle
102.06
°
β angle
102.05
°
γ angle
111.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3TlRh
Er
6.00 · 60.0%
Tl
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
-0.5054
eV/atom
Corrected total energy
-51.8664
eV
Raw total energy
-51.8664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
8.3818
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC3_6628_spg12

Decomposition

Er4TlRh Er2TlRh

Computed at

2023-07-08 02:51:08.510798

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: agm005802285).

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 agm005802285
data_agm005802285
_cell_length_a     5.80498
_cell_length_b     5.80498
_cell_length_c     8.79017
_cell_angle_alpha  102.06124
_cell_angle_beta   102.05487
_cell_angle_gamma  111.50686
_cell_volume       255.89437
_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
  Er1 Er 0.29933 0.79933 0.09867 1.00000
  Er2 Er 0.70067 0.20067 0.90133 1.00000
  Er3 Er 0.07296 0.20007 0.27326 1.00000
  Er4 Er 0.92704 0.79993 0.72674 1.00000
  Er5 Er 0.70004 0.57305 0.27332 1.00000
  Er6 Er 0.29996 0.42695 0.72668 1.00000
  Tl1 Tl 0.71729 0.21729 0.50009 1.00000
  Tl2 Tl 0.28271 0.78271 0.49991 1.00000
  Rh1 Rh 0.25008 0.24995 0.00000 1.00000
  Rh2 Rh 0.74992 0.75005 1.00000 1.00000
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