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Er5(UTl)2

Alexandria ALEX

Alex-ID: agm009407701 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Er5(UTl)2
Alex-ID
agm009407701
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.90
ų
Cell a
5.9758
Å
Cell b
5.9758
Å
Cell c
13.8700
Å
α angle
69.33
°
β angle
69.33
°
γ angle
31.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5(UTl)2
Er
5.00 · 55.6%
U
2.00 · 22.2%
Tl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3671
eV/atom
Formation energy
0.1904
eV/atom
Corrected total energy
-48.4094
eV
Raw total energy
-48.4094
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
20.2898
Total magnetisation
5.5713
μB

Additional Information

Prototype ID

A2B2C5_313_spg12

Decomposition

Er9Tl4 Er U

Computed at

2024-06-24 11:58:05.053462

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: agm009407701).

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 agm009407701
data_agm009407701
_cell_length_a     5.97584
_cell_length_b     5.97584
_cell_length_c     13.86998
_cell_angle_alpha  69.33429
_cell_angle_beta   69.33429
_cell_angle_gamma  31.96419
_cell_volume       243.90215
_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 0.89504 0.89504 0.93732 1.00000
  Er2 Er 0.10496 0.10496 0.06268 1.00000
  Er3 Er 0.21073 0.21073 0.62710 1.00000
  Er4 Er 0.78927 0.78927 0.37290 1.00000
  Er5 Er 0.00000 0.00000 0.50000 1.00000
  U1 U 0.56970 0.56970 0.27437 1.00000
  U2 U 0.43030 0.43030 0.72563 1.00000
  Tl1 Tl 0.33867 0.33867 0.15557 1.00000
  Tl2 Tl 0.66133 0.66133 0.84443 1.00000
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