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Ac2LaNdTl2

Alexandria ALEX

Alex-ID: agm004740323 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Ac2LaNdTl2
Alex-ID
agm004740323
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
425.63
ų
Cell a
5.5505
Å
Cell b
7.3244
Å
Cell c
10.4695
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2LaNdTl2
Ac
4.00 · 33.3%
La
2.00 · 16.7%
Nd
2.00 · 16.7%
Tl
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.2441
eV/atom
Corrected total energy
-48.2271
eV
Raw total energy
-48.2271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
15.3862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_280_spg26

Decomposition

Ac2La3Tl4 Ac2Nd3Tl4 La5Tl3 Ac

Computed at

2022-07-12 00:37:33.473984

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: agm004740323).

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 agm004740323
data_agm004740323
_cell_length_a     5.55047
_cell_length_b     7.32443
_cell_length_c     10.46949
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       425.62654
_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 0.50000 0.02976 0.04915 1.00000
  Ac2 Ac 0.00000 0.32595 0.17780 1.00000
  Ac3 Ac 0.50000 0.52976 0.95085 1.00000
  Ac4 Ac 0.00000 0.82595 0.82220 1.00000
  La1 La 0.00000 0.97741 0.45825 1.00000
  La2 La 0.00000 0.47741 0.54175 1.00000
  Nd1 Nd 0.50000 0.19355 0.67466 1.00000
  Nd2 Nd 0.50000 0.69355 0.32534 1.00000
  Tl1 Tl 0.00000 0.29124 0.83981 1.00000
  Tl2 Tl 0.50000 0.22769 0.36608 1.00000
  Tl3 Tl 0.00000 0.79124 0.16019 1.00000
  Tl4 Tl 0.50000 0.72769 0.63392 1.00000
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