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AcLa15Pb4

Alexandria ALEX

Alex-ID: agm006043383 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcLa15Pb4
Alex-ID
agm006043383
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
675.39
ų
Cell a
5.1126
Å
Cell b
5.1126
Å
Cell c
25.8382
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa15Pb4
Ac
1.00 · 5.0%
La
15.00 · 75.0%
Pb
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.2985
eV/atom
Corrected total energy
-98.8235
eV
Raw total energy
-98.8235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
31.6319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

AcLa11 La3Pb Ac

Computed at

2023-08-15 08:20:12.300659

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: agm006043383).

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 agm006043383
data_agm006043383
_cell_length_a     5.11264
_cell_length_b     5.11264
_cell_length_c     25.83823
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       675.38717
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.20837 1.00000
  La3 La 0.50000 0.50000 0.40199 1.00000
  La4 La 0.50000 0.50000 0.59801 1.00000
  La5 La 0.50000 0.50000 0.79163 1.00000
  La6 La 0.50000 0.00000 0.10771 1.00000
  La7 La 0.50000 0.00000 0.30504 1.00000
  La8 La 0.50000 0.00000 0.50000 1.00000
  La9 La 0.50000 0.00000 0.69496 1.00000
  La10 La 0.50000 0.00000 0.89229 1.00000
  La11 La 0.00000 0.50000 0.10771 1.00000
  La12 La 0.00000 0.50000 0.30504 1.00000
  La13 La 0.00000 0.50000 0.50000 1.00000
  La14 La 0.00000 0.50000 0.69496 1.00000
  La15 La 0.00000 0.50000 0.89229 1.00000
  Pb1 Pb 0.00000 0.00000 0.20634 1.00000
  Pb2 Pb 0.00000 0.00000 0.40266 1.00000
  Pb3 Pb 0.00000 0.00000 0.59734 1.00000
  Pb4 Pb 0.00000 0.00000 0.79366 1.00000
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