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La8As11Pd18

Alexandria ALEX

Alex-ID: agm008290016 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
La8As11Pd18
Alex-ID
agm008290016
Elements
3
Sites
74
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
1,491.29
ų
Cell a
20.1482
Å
Cell b
20.1482
Å
Cell c
4.2419
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8As11Pd18
La
16.00 · 21.6%
As
22.00 · 29.7%
Pd
36.00 · 48.6%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-0.9476
eV/atom
Corrected total energy
-438.1902
eV
Raw total energy
-438.1902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
41.0456
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A8B11C18_0_spg187

Decomposition

La(AsPd2)2 LaAsPd LaPd3

Computed at

2025-01-04 01:24:14

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: agm008290016).

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 agm008290016
data_agm008290016
_cell_length_a     20.14816
_cell_length_b     20.14816
_cell_length_c     4.24190
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1491.29014
_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 0.62027 0.81013 0.00000 1.00000
  La2 La 0.18987 0.81013 0.00000 1.00000
  La3 La 0.18987 0.37973 0.00000 1.00000
  La4 La 0.18604 0.59302 0.00000 1.00000
  La5 La 0.40698 0.59302 0.00000 1.00000
  La6 La 0.40698 0.81396 0.00000 1.00000
  La7 La 0.21804 0.10902 0.50000 1.00000
  La8 La 0.89098 0.10902 0.50000 1.00000
  La9 La 0.89098 0.78196 0.50000 1.00000
  La10 La 0.45056 0.33649 0.50000 1.00000
  La11 La 0.66351 0.11407 0.50000 1.00000
  La12 La 0.45056 0.11407 0.50000 1.00000
  La13 La 0.88593 0.54944 0.50000 1.00000
  La14 La 0.66351 0.54944 0.50000 1.00000
  La15 La 0.88593 0.33649 0.50000 1.00000
  La16 La 0.66667 0.33333 0.50000 1.00000
  As1 As 0.33333 0.66667 0.50000 1.00000
  As2 As 0.95492 0.47746 0.00000 1.00000
  As3 As 0.52254 0.47746 0.00000 1.00000
  As4 As 0.52254 0.04508 0.00000 1.00000
  As5 As 0.33385 0.45407 0.50000 1.00000
  As6 As 0.54593 0.87978 0.50000 1.00000
  As7 As 0.33385 0.87978 0.50000 1.00000
  As8 As 0.12022 0.66615 0.50000 1.00000
  As9 As 0.54593 0.66615 0.50000 1.00000
  As10 As 0.12022 0.45407 0.50000 1.00000
  As11 As 0.75531 0.87766 0.50000 1.00000
  As12 As 0.12234 0.87766 0.50000 1.00000
  As13 As 0.12234 0.24469 0.50000 1.00000
  As14 As 0.94957 0.68796 0.00000 1.00000
  As15 As 0.31204 0.26161 0.00000 1.00000
  As16 As 0.94957 0.26161 0.00000 1.00000
  As17 As 0.73839 0.05043 0.00000 1.00000
  As18 As 0.31204 0.05043 0.00000 1.00000
  As19 As 0.73839 0.68796 0.00000 1.00000
  As20 As 0.52432 0.26216 0.00000 1.00000
  As21 As 0.73784 0.26216 0.00000 1.00000
  As22 As 0.73784 0.47568 0.00000 1.00000
  Pd1 Pd 0.09182 0.04591 0.00000 1.00000
  Pd2 Pd 0.95409 0.04591 0.00000 1.00000
  Pd3 Pd 0.95409 0.90818 0.00000 1.00000
  Pd4 Pd 0.37272 0.40838 0.00000 1.00000
  Pd5 Pd 0.59162 0.96434 0.00000 1.00000
  Pd6 Pd 0.37272 0.96434 0.00000 1.00000
  Pd7 Pd 0.03566 0.62728 0.00000 1.00000
  Pd8 Pd 0.59162 0.62728 0.00000 1.00000
  Pd9 Pd 0.03566 0.40838 0.00000 1.00000
  Pd10 Pd 0.03671 0.73142 0.50000 1.00000
  Pd11 Pd 0.26858 0.30529 0.50000 1.00000
  Pd12 Pd 0.03671 0.30529 0.50000 1.00000
  Pd13 Pd 0.69471 0.96329 0.50000 1.00000
  Pd14 Pd 0.26858 0.96329 0.50000 1.00000
  Pd15 Pd 0.69471 0.73142 0.50000 1.00000
  Pd16 Pd 0.03740 0.51870 0.50000 1.00000
  Pd17 Pd 0.48130 0.51870 0.50000 1.00000
  Pd18 Pd 0.48130 0.96260 0.50000 1.00000
  Pd19 Pd 0.47672 0.73836 0.50000 1.00000
  Pd20 Pd 0.26164 0.73836 0.50000 1.00000
  Pd21 Pd 0.26164 0.52328 0.50000 1.00000
  Pd22 Pd 0.81241 0.40620 0.00000 1.00000
  Pd23 Pd 0.59380 0.40620 0.00000 1.00000
  Pd24 Pd 0.59380 0.18759 0.00000 1.00000
  Pd25 Pd 0.03411 0.82793 0.00000 1.00000
  Pd26 Pd 0.17207 0.20618 0.00000 1.00000
  Pd27 Pd 0.03411 0.20618 0.00000 1.00000
  Pd28 Pd 0.79382 0.96589 0.00000 1.00000
  Pd29 Pd 0.17207 0.96589 0.00000 1.00000
  Pd30 Pd 0.79382 0.82793 0.00000 1.00000
  Pd31 Pd 0.89278 0.94639 0.50000 1.00000
  Pd32 Pd 0.05361 0.94639 0.50000 1.00000
  Pd33 Pd 0.05361 0.10722 0.50000 1.00000
  Pd34 Pd 0.38054 0.19027 0.00000 1.00000
  Pd35 Pd 0.80973 0.19027 0.00000 1.00000
  Pd36 Pd 0.80973 0.61946 0.00000 1.00000
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