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ErZr2Tl3

Alexandria ALEX

Alex-ID: agm014243239 · Space group: C2/c (#15)

Basic Information

Formula
ErZr2Tl3
Alex-ID
agm014243239
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
294.37
ų
Cell a
8.6277
Å
Cell b
8.6277
Å
Cell c
5.9992
Å
α angle
81.43
°
β angle
98.57
°
γ angle
138.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErZr2Tl3
Er
2.00 · 16.7%
Zr
4.00 · 33.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.1020
eV/atom
Corrected total energy
-58.7399
eV
Raw total energy
-58.7398
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0297
eV
DOS at Fermi level
10.5916
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_1770_spg63

Decomposition

ErTl2 ErTl3 Zr3Tl

Computed at

2025-04-14 15:17:32

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: agm014243239).

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 agm014243239
data_agm014243239
_cell_length_a     8.62773
_cell_length_b     8.62773
_cell_length_c     5.99915
_cell_angle_alpha  81.43108
_cell_angle_beta   98.56892
_cell_angle_gamma  138.10655
_cell_volume       294.37208
_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 0.13078 0.13078 0.75000 1.00000
  Er2 Er 0.86922 0.86922 0.25000 1.00000
  Zr1 Zr 0.54316 0.20756 0.57272 1.00000
  Zr2 Zr 0.79244 0.45684 0.07272 1.00000
  Zr3 Zr 0.20756 0.54316 0.92728 1.00000
  Zr4 Zr 0.45684 0.79244 0.42728 1.00000
  Tl1 Tl 0.37272 0.37272 0.25000 1.00000
  Tl2 Tl 0.62728 0.62728 0.75000 1.00000
  Tl3 Tl 0.29604 0.95503 0.08113 1.00000
  Tl4 Tl 0.95503 0.29604 0.41887 1.00000
  Tl5 Tl 0.04497 0.70396 0.58113 1.00000
  Tl6 Tl 0.70396 0.04497 0.91887 1.00000
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