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Er3TlTc

Alexandria ALEX

Alex-ID: agm005802435 · Space group: Fmmm (#69)

Basic Information

Formula
Er3TlTc
Alex-ID
agm005802435
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
256.78
ų
Cell a
5.8395
Å
Cell b
5.8395
Å
Cell c
8.7349
Å
α angle
102.23
°
β angle
102.23
°
γ angle
111.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3TlTc
Er
6.00 · 60.0%
Tl
2.00 · 20.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.1940
eV/atom
Corrected total energy
-54.7819
eV
Raw total energy
-54.7819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
8.5256
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_6933_spg2

Decomposition

Er5Tl3 Er4TlTc ErTc2

Computed at

2023-07-06 01:02:51.267244

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: agm005802435).

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 agm005802435
data_agm005802435
_cell_length_a     5.83946
_cell_length_b     5.83945
_cell_length_c     8.73494
_cell_angle_alpha  102.23012
_cell_angle_beta   102.22875
_cell_angle_gamma  111.48627
_cell_volume       256.78262
_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 0.29962 0.79963 0.09925 1.00000
  Er2 Er 0.70038 0.20037 0.90075 1.00000
  Er3 Er 0.07537 0.19779 0.27316 1.00000
  Er4 Er 0.92463 0.80221 0.72684 1.00000
  Er5 Er 0.69777 0.57541 0.27318 1.00000
  Er6 Er 0.30223 0.42459 0.72682 1.00000
  Tl1 Tl 0.71559 0.21559 0.50000 1.00000
  Tl2 Tl 0.28441 0.78441 0.50000 1.00000
  Tc1 Tc 0.25000 0.25000 0.00000 1.00000
  Tc2 Tc 0.75000 0.75000 1.00000 1.00000
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