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Er3(TmTl3)2

Alexandria ALEX

Alex-ID: agm003348643 · Space group: I4/mmm (#139)

Basic Information

Formula
Er3(TmTl3)2
Alex-ID
agm003348643
Elements
3
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
324.21
ų
Cell a
4.6745
Å
Cell b
4.6745
Å
Cell c
15.2007
Å
α angle
98.84
°
β angle
98.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(TmTl3)2
Er
3.00 · 27.3%
Tm
2.00 · 18.2%
Tl
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2927
eV/atom
Formation energy
0.0032
eV/atom
Corrected total energy
-36.7943
eV
Raw total energy
-36.7942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.8999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_166_spg139

Decomposition

Er2TmTl3 ErTm2Tl3 ErTl3

Computed at

2022-02-02 17:25:12.850317

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: agm003348643).

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 agm003348643
data_agm003348643
_cell_length_a     4.67455
_cell_length_b     4.67455
_cell_length_c     15.20073
_cell_angle_alpha  98.84493
_cell_angle_beta   98.84493
_cell_angle_gamma  90.00000
_cell_volume       324.20924
_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 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.79937 0.79937 0.59875 1.00000
  Er3 Er 0.20063 0.20063 0.40125 1.00000
  Tm1 Tm 0.44733 0.44733 0.89467 1.00000
  Tm2 Tm 0.55267 0.55267 0.10533 1.00000
  Tl1 Tl 0.11938 0.61938 0.23876 1.00000
  Tl2 Tl 0.61938 0.11938 0.23876 1.00000
  Tl3 Tl 0.88062 0.38062 0.76124 1.00000
  Tl4 Tl 0.38062 0.88062 0.76124 1.00000
  Tl5 Tl 0.69696 0.69696 0.39392 1.00000
  Tl6 Tl 0.30304 0.30304 0.60608 1.00000
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