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LiLaP2Pt7

Alexandria ALEX

Alex-ID: agm004873473 · Space group: I-4m2 (#119)

Basic Information

Formula
LiLaP2Pt7
Alex-ID
agm004873473
Elements
4
Sites
11
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
213.78
ų
Cell a
4.1553
Å
Cell b
4.1553
Å
Cell c
12.7254
Å
α angle
99.40
°
β angle
99.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaP2Pt7
Li
1.00 · 9.1%
La
1.00 · 9.1%
P
2.00 · 18.2%
Pt
7.00 · 63.6%

Energy & Stability

Energy above hull
0.3968
eV/atom
Formation energy
-0.3163
eV/atom
Corrected total energy
-63.7565
eV
Raw total energy
-63.7565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_237_spg119

Decomposition

LaPPt3 Li2PPt5 LaPt5 P2Pt

Computed at

2022-07-01 08:13:21.043235

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: agm004873473).

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 agm004873473
data_agm004873473
_cell_length_a     4.15527
_cell_length_b     4.15527
_cell_length_c     12.72538
_cell_angle_alpha  99.39658
_cell_angle_beta   99.39658
_cell_angle_gamma  90.00000
_cell_volume       213.78270
_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
  Li1 Li 0.25000 0.75000 0.50000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  P1 P 0.86097 0.86097 0.72193 1.00000
  P2 P 0.13903 0.13903 0.27807 1.00000
  Pt1 Pt 0.09197 0.59197 0.18393 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.40803 0.90803 0.81607 1.00000
  Pt4 Pt 0.77325 0.77325 0.54649 1.00000
  Pt5 Pt 0.59131 0.09131 0.18261 1.00000
  Pt6 Pt 0.22675 0.22675 0.45351 1.00000
  Pt7 Pt 0.90869 0.40869 0.81739 1.00000
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