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AcLa2NdTl

Alexandria ALEX

Alex-ID: agm005000099 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
AcLa2NdTl
Alex-ID
agm005000099
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
386.50
ų
Cell a
7.1841
Å
Cell b
8.7189
Å
Cell c
7.5550
Å
α angle
125.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa2NdTl
Ac
2.00 · 20.0%
La
4.00 · 40.0%
Nd
2.00 · 20.0%
Tl
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2634
eV/atom
Formation energy
0.0728
eV/atom
Corrected total energy
-41.4762
eV
Raw total energy
-41.4762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1750_spg63

Decomposition

La3Tl La5Tl3 Ac Nd

Computed at

2022-07-04 11:33:37.631382

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: agm005000099).

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 agm005000099
data_agm005000099
_cell_length_a     7.18409
_cell_length_b     8.71887
_cell_length_c     7.55503
_cell_angle_alpha  125.24152
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.49587
_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 0.75000 0.76529 0.53057 1.00000
  Ac2 Ac 0.25000 0.23471 0.46943 1.00000
  La1 La 0.50000 0.31966 0.00000 1.00000
  La2 La 0.00000 0.68034 1.00000 1.00000
  La3 La 0.50000 0.68034 1.00000 1.00000
  La4 La 0.00000 0.31966 0.00000 1.00000
  Nd1 Nd 0.25000 0.93913 0.87826 1.00000
  Nd2 Nd 0.75000 0.06087 0.12174 1.00000
  Tl1 Tl 0.25000 0.69072 0.38145 1.00000
  Tl2 Tl 0.75000 0.30928 0.61855 1.00000
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