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Er3TlCu

Alexandria ALEX

Alex-ID: agm005854331 · Space group: P2_1/m (#11)

Basic Information

Formula
Er3TlCu
Alex-ID
agm005854331
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
261.95
ų
Cell a
3.7135
Å
Cell b
8.3870
Å
Cell c
8.6498
Å
α angle
103.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3TlCu
Er
6.00 · 60.0%
Tl
2.00 · 20.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0662
eV/atom
Formation energy
-0.1937
eV/atom
Corrected total energy
-42.3668
eV
Raw total energy
-42.3668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8051
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5510_spg11

Decomposition

Er14(TlCu)3 Er5Tl3 ErCu

Computed at

2023-07-03 18:03:46.649278

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: agm005854331).

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 agm005854331
data_agm005854331
_cell_length_a     3.71351
_cell_length_b     8.38696
_cell_length_c     8.64980
_cell_angle_alpha  103.50635
_cell_angle_beta   90.00002
_cell_angle_gamma  89.99999
_cell_volume       261.94817
_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 0.75000 0.69136 0.42103 1.00000
  Er2 Er 0.25000 0.30864 0.57897 1.00000
  Er3 Er 0.75000 0.30938 0.92256 1.00000
  Er4 Er 0.25000 0.94269 0.78546 1.00000
  Er5 Er 0.25000 0.69062 0.07744 1.00000
  Er6 Er 0.75000 0.05731 0.21454 1.00000
  Tl1 Tl 0.25000 0.39068 0.24049 1.00000
  Tl2 Tl 0.75000 0.60932 0.75951 1.00000
  Cu1 Cu 0.25000 0.94032 0.40821 1.00000
  Cu2 Cu 0.75000 0.05968 0.59179 1.00000
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