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Ac2TbTl4

Alexandria ALEX

Alex-ID: agm003448906 · Space group: P2_1/m (#11)

Basic Information

Formula
Ac2TbTl4
Alex-ID
agm003448906
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
452.69
ų
Cell a
6.5133
Å
Cell b
6.6217
Å
Cell c
11.2413
Å
α angle
90.00
°
β angle
110.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2TbTl4
Ac
4.00 · 28.6%
Tb
2.00 · 14.3%
Tl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.2811
eV/atom
Corrected total energy
-48.5646
eV
Raw total energy
-48.5646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
8.7670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_329_spg15

Decomposition

Ac2Tb3Tl4 Ac3Tl5 TbTl

Computed at

2022-02-20 01:28:34.762792

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: agm003448906).

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 agm003448906
data_agm003448906
_cell_length_a     6.51334
_cell_length_b     6.62174
_cell_length_c     11.24134
_cell_angle_alpha  90.00000
_cell_angle_beta   110.98081
_cell_angle_gamma  90.00000
_cell_volume       452.68994
_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 0.66544 0.75000 0.99963 1.00000
  Ac2 Ac 0.33456 0.25000 0.00037 1.00000
  Ac3 Ac 0.28581 0.25000 0.41860 1.00000
  Ac4 Ac 0.71419 0.75000 0.58140 1.00000
  Tb1 Tb 0.25451 0.75000 0.19737 1.00000
  Tb2 Tb 0.74549 0.25000 0.80263 1.00000
  Tl1 Tl 0.68942 0.49390 0.28739 1.00000
  Tl2 Tl 0.08306 0.75000 0.89109 1.00000
  Tl3 Tl 0.91694 0.25000 0.10891 1.00000
  Tl4 Tl 0.68942 0.00610 0.28739 1.00000
  Tl5 Tl 0.86247 0.25000 0.55793 1.00000
  Tl6 Tl 0.31058 0.99390 0.71261 1.00000
  Tl7 Tl 0.31058 0.50610 0.71261 1.00000
  Tl8 Tl 0.13753 0.75000 0.44207 1.00000
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