Navigation

HEAS Data Platform · Materials Science Database

LaTl2P2Pd7

Alexandria ALEX

Alex-ID: agm004593628 · Space group: C2/m (#12)

Basic Information

Formula
LaTl2P2Pd7
Alex-ID
agm004593628
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.56
ų
Cell a
4.5894
Å
Cell b
4.5894
Å
Cell c
11.4325
Å
α angle
86.11
°
β angle
86.11
°
γ angle
98.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTl2P2Pd7
La
1.00 · 8.3%
Tl
2.00 · 16.7%
P
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1177
eV/atom
Formation energy
-0.4826
eV/atom
Corrected total energy
-62.6213
eV
Raw total energy
-62.6213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9872
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_163_spg12

Decomposition

TlPPd5 Tl2Pd3 LaPPd La7P12Pd17

Computed at

2022-06-26 04:17:43.441378

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: agm004593628).

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 agm004593628
data_agm004593628
_cell_length_a     4.58937
_cell_length_b     4.58937
_cell_length_c     11.43246
_cell_angle_alpha  86.11131
_cell_angle_beta   86.11131
_cell_angle_gamma  98.94882
_cell_volume       236.56445
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.86273 0.86273 0.38048 1.00000
  Tl2 Tl 0.13727 0.13727 0.61952 1.00000
  P1 P 0.68556 0.68556 0.80475 1.00000
  P2 P 0.31444 0.31444 0.19525 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.35441 0.35441 0.39680 1.00000
  Pd3 Pd 0.64559 0.64559 0.60320 1.00000
  Pd4 Pd 0.83650 0.42253 0.20793 1.00000
  Pd5 Pd 0.42253 0.83650 0.20793 1.00000
  Pd6 Pd 0.57747 0.16350 0.79207 1.00000
  Pd7 Pd 0.16350 0.57747 0.79207 1.00000
Get direct link