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Er4Sc3Tl4

Alexandria ALEX

Alex-ID: agm003379094 · Space group: Immm (#71)

Basic Information

Formula
Er4Sc3Tl4
Alex-ID
agm003379094
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
295.49
ų
Cell a
3.4581
Å
Cell b
9.2506
Å
Cell c
10.4740
Å
α angle
116.21
°
β angle
99.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Sc3Tl4
Er
4.00 · 36.4%
Sc
3.00 · 27.3%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
-0.1701
eV/atom
Corrected total energy
-48.5827
eV
Raw total energy
-48.5827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3701
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Er3Sc2Tl3 Sc

Computed at

2022-02-10 10:32:27.435594

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: agm003379094).

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 agm003379094
data_agm003379094
_cell_length_a     3.45809
_cell_length_b     9.25057
_cell_length_c     10.47403
_cell_angle_alpha  116.20575
_cell_angle_beta   99.50185
_cell_angle_gamma  90.00000
_cell_volume       295.48582
_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 0.34022 0.15680 0.68043 1.00000
  Er2 Er 0.65978 0.47637 0.31957 1.00000
  Er3 Er 0.65978 0.84320 0.31957 1.00000
  Er4 Er 0.34022 0.52363 0.68043 1.00000
  Sc1 Sc 0.09294 0.09294 0.18588 1.00000
  Sc2 Sc 0.90706 0.90706 0.81412 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.27496 0.77496 0.54991 1.00000
  Tl2 Tl 0.72504 0.22504 0.45009 1.00000
  Tl3 Tl 0.50000 0.78043 1.00000 1.00000
  Tl4 Tl 0.50000 0.21957 0.00000 1.00000
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