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Er3(ScTl2)2

Alexandria ALEX

Alex-ID: agm005691141 · Space group: C2/m (#12)

Basic Information

Formula
Er3(ScTl2)2
Alex-ID
agm005691141
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.06
ų
Cell a
4.8243
Å
Cell b
6.5258
Å
Cell c
8.3999
Å
α angle
106.39
°
β angle
106.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(ScTl2)2
Er
3.00 · 33.3%
Sc
2.00 · 22.2%
Tl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0975
eV/atom
Formation energy
-0.2190
eV/atom
Corrected total energy
-37.7880
eV
Raw total energy
-37.7880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2458
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_399_spg71

Decomposition

Er5Tl4 Er2Sc3Tl4

Computed at

2023-06-28 04:48:44.026883

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: agm005691141).

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 agm005691141
data_agm005691141
_cell_length_a     4.82429
_cell_length_b     6.52575
_cell_length_c     8.39986
_cell_angle_alpha  106.39330
_cell_angle_beta   106.68824
_cell_angle_gamma  90.00017
_cell_volume       242.06245
_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 0.11211 0.59715 0.22423 1.00000
  Er2 Er 0.88789 0.40285 0.77577 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.67176 0.05668 0.34353 1.00000
  Sc2 Sc 0.32824 0.94332 0.65647 1.00000
  Tl1 Tl 0.48625 0.71717 0.97251 1.00000
  Tl2 Tl 0.24463 0.31412 0.48927 1.00000
  Tl3 Tl 0.51375 0.28283 0.02749 1.00000
  Tl4 Tl 0.75537 0.68588 0.51073 1.00000
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