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AcEr2Tl9

Alexandria ALEX

Alex-ID: agm005882869 · Space group: P4/mmm (#123)

Basic Information

Formula
AcEr2Tl9
Alex-ID
agm005882869
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
340.56
ų
Cell a
4.8530
Å
Cell b
4.8530
Å
Cell c
14.4599
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcEr2Tl9
Ac
1.00 · 8.3%
Er
2.00 · 16.7%
Tl
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0044
eV/atom
Formation energy
-0.2342
eV/atom
Corrected total energy
-37.3416
eV
Raw total energy
-37.3416
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
3.4078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

ErTl3 AcTl3

Computed at

2023-07-24 07:46:48.011166

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: agm005882869).

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 agm005882869
data_agm005882869
_cell_length_a     4.85303
_cell_length_b     4.85303
_cell_length_c     14.45986
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.55785
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.34123 1.00000
  Er2 Er 0.00000 0.00000 0.65877 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.33745 1.00000
  Tl3 Tl 0.50000 0.50000 0.66255 1.00000
  Tl4 Tl 0.50000 0.00000 0.17847 1.00000
  Tl5 Tl 0.50000 0.00000 0.50000 1.00000
  Tl6 Tl 0.50000 0.00000 0.82153 1.00000
  Tl7 Tl 0.00000 0.50000 0.17847 1.00000
  Tl8 Tl 0.00000 0.50000 0.50000 1.00000
  Tl9 Tl 0.00000 0.50000 0.82153 1.00000
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