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AcLaPt2

Alexandria ALEX

Alex-ID: agm005663580 · Space group: P2_1/m (#11)

Basic Information

Formula
AcLaPt2
Alex-ID
agm005663580
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
213.79
ų
Cell a
4.6058
Å
Cell b
6.0605
Å
Cell c
8.1287
Å
α angle
109.58
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLaPt2
Ac
2.00 · 25.0%
La
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-1.1534
eV/atom
Corrected total energy
-51.6514
eV
Raw total energy
-51.6514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
5.1331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_141_spg11

Decomposition

LaPt AcPt

Computed at

2023-07-12 05:51:53.072868

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: agm005663580).

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 agm005663580
data_agm005663580
_cell_length_a     4.60585
_cell_length_b     6.06052
_cell_length_c     8.12870
_cell_angle_alpha  109.57709
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.78626
_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 0.25000 0.23112 0.18468 1.00000
  Ac2 Ac 0.75000 0.76888 0.81532 1.00000
  La1 La 0.75000 0.76918 0.31902 1.00000
  La2 La 0.25000 0.23082 0.68098 1.00000
  Pt1 Pt 0.25000 0.68143 0.05125 1.00000
  Pt2 Pt 0.75000 0.31857 0.94875 1.00000
  Pt3 Pt 0.75000 0.31047 0.45917 1.00000
  Pt4 Pt 0.25000 0.68953 0.54083 1.00000
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