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ErTm3Tl4

Alexandria ALEX

Alex-ID: agm003550751 · Space group: Immm (#71)

Basic Information

Formula
ErTm3Tl4
Alex-ID
agm003550751
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
227.57
ų
Cell a
3.4877
Å
Cell b
7.0950
Å
Cell c
10.0081
Å
α angle
110.73
°
β angle
100.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTm3Tl4
Er
1.00 · 12.5%
Tm
3.00 · 37.5%
Tl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1196
eV/atom
Formation energy
-0.1829
eV/atom
Corrected total energy
-28.9053
eV
Raw total energy
-28.9053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.0561
Total magnetisation
0.1325
μB

Additional Information

Prototype ID

AB3C4_353_spg71

Decomposition

TmTl ErTm2Tl3

Computed at

2022-03-22 11:31:47.133320

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: agm003550751).

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 agm003550751
data_agm003550751
_cell_length_a     3.48766
_cell_length_b     7.09499
_cell_length_c     10.00806
_cell_angle_alpha  110.72609
_cell_angle_beta   100.03460
_cell_angle_gamma  90.00000
_cell_volume       227.56658
_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 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.50000 0.00000 1.00000
  Tm2 Tm 0.22152 0.22139 0.44305 1.00000
  Tm3 Tm 0.77848 0.77861 0.55695 1.00000
  Tl1 Tl 0.37304 0.59178 0.74607 1.00000
  Tl2 Tl 0.62696 0.40822 0.25393 1.00000
  Tl3 Tl 0.62692 0.84557 0.25384 1.00000
  Tl4 Tl 0.37308 0.15443 0.74616 1.00000
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