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Ac4ErTl2

Alexandria ALEX

Alex-ID: agm003459934 · Space group: P1 (#1)

Basic Information

Formula
Ac4ErTl2
Alex-ID
agm003459934
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
543.69
ų
Cell a
8.4816
Å
Cell b
10.6091
Å
Cell c
10.4956
Å
α angle
139.90
°
β angle
90.58
°
γ angle
106.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4ErTl2
Ac
8.00 · 57.1%
Er
2.00 · 14.3%
Tl
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
-0.0799
eV/atom
Corrected total energy
-52.5775
eV
Raw total energy
-52.5775
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
18.3846
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1031_spg12

Decomposition

Ac5Tl3 Ac2Er3Tl4 Ac

Computed at

2022-02-17 18:08:50.183721

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: agm003459934).

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 agm003459934
data_agm003459934
_cell_length_a     8.48157
_cell_length_b     10.60909
_cell_length_c     10.49558
_cell_angle_alpha  139.89514
_cell_angle_beta   90.57873
_cell_angle_gamma  106.33542
_cell_volume       543.69195
_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
  Ac1 Ac 0.90922 0.18195 0.30095 1.00000
  Ac2 Ac 0.34733 0.64082 0.27568 1.00000
  Ac3 Ac 0.85818 0.62503 0.78846 1.00000
  Ac4 Ac 0.85843 0.13828 0.86928 1.00000
  Ac5 Ac 0.35282 0.06022 0.29779 1.00000
  Ac6 Ac 0.38575 0.19612 0.77837 1.00000
  Ac7 Ac 0.39155 0.68380 0.70393 1.00000
  Ac8 Ac 0.89625 0.75630 0.26831 1.00000
  Er1 Er 0.02741 0.68519 0.51481 1.00000
  Er2 Er 0.22286 0.13391 0.05360 1.00000
  Tl1 Tl 0.69762 0.12796 0.55905 1.00000
  Tl2 Tl 0.55319 0.69624 0.01559 1.00000
  Tl3 Tl 0.62521 0.40845 0.28311 1.00000
  Tl4 Tl 0.12418 0.41571 0.79106 1.00000
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