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Er8TlTc2

Alexandria ALEX

Alex-ID: agm005908573 · Space group: Imm2 (#44)

Basic Information

Formula
Er8TlTc2
Alex-ID
agm005908573
Elements
3
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
285.37
ų
Cell a
5.2902
Å
Cell b
6.8958
Å
Cell c
8.9467
Å
α angle
112.63
°
β angle
107.20
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8TlTc2
Er
8.00 · 72.7%
Tl
1.00 · 9.1%
Tc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.1115
eV/atom
Corrected total energy
-60.8278
eV
Raw total energy
-60.8278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Er3Tc Er4TlTc Er

Computed at

2023-10-01 11:02:20

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: agm005908573).

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 agm005908573
data_agm005908573
_cell_length_a     5.29023
_cell_length_b     6.89583
_cell_length_c     8.94672
_cell_angle_alpha  112.62940
_cell_angle_beta   107.19906
_cell_angle_gamma  90.01610
_cell_volume       285.36506
_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 0.63647 0.26914 0.90873 1.00000
  Er2 Er 0.96668 0.01445 0.56946 1.00000
  Er3 Er 0.30594 0.35385 0.24870 1.00000
  Er4 Er 0.74717 0.93321 0.13034 1.00000
  Er5 Er 0.34595 0.85891 0.32824 1.00000
  Er6 Er 0.92664 0.44014 0.49016 1.00000
  Er7 Er 0.13728 0.53916 0.90958 1.00000
  Er8 Er 0.52590 0.71154 0.68833 1.00000
  Tl1 Tl 0.13652 0.97306 0.90909 1.00000
  Tc1 Tc 0.80018 0.61779 0.23747 1.00000
  Tc2 Tc 0.47128 0.28875 0.57990 1.00000
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