Navigation

HEAS Data Platform · Materials Science Database

ErSc2Tl3

Alexandria ALEX

Alex-ID: agm016845083 · Space group: Imma (#74)

Basic Information

Formula
ErSc2Tl3
Alex-ID
agm016845083
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
295.09
ų
Cell a
9.0059
Å
Cell b
9.0059
Å
Cell c
9.0059
Å
α angle
146.40
°
β angle
132.56
°
γ angle
59.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc2Tl3
Er
2.00 · 16.7%
Sc
4.00 · 33.3%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-0.2653
eV/atom
Corrected total energy
-51.8332
eV
Raw total energy
-51.8332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
11.6769
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

Er2Sc3Tl4 ErTl3 Sc5Tl4

Computed at

2025-04-15 09:22:31

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: agm016845083).

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 agm016845083
data_agm016845083
_cell_length_a     9.00585
_cell_length_b     9.00585
_cell_length_c     9.00585
_cell_angle_alpha  146.40437
_cell_angle_beta   132.55519
_cell_angle_gamma  59.38522
_cell_volume       295.08639
_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 0.08191 0.83191 0.25000 1.00000
  Er2 Er 0.91809 0.16809 0.75000 1.00000
  Sc1 Sc 0.41601 0.16601 0.25000 1.00000
  Sc2 Sc 0.75276 0.50276 0.25000 1.00000
  Sc3 Sc 0.58399 0.83399 0.75000 1.00000
  Sc4 Sc 0.24724 0.49724 0.75000 1.00000
  Tl1 Tl 0.17601 0.66414 0.51187 1.00000
  Tl2 Tl 0.34773 0.33586 0.01187 1.00000
  Tl3 Tl 0.50000 0.00000 0.50000 1.00000
  Tl4 Tl 0.82399 0.33586 0.48813 1.00000
  Tl5 Tl 0.00000 0.00000 0.00000 1.00000
  Tl6 Tl 0.65227 0.66414 0.98813 1.00000
Get direct link