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PmAs2Pd3

Alexandria ALEX

Alex-ID: agm003426751 · Space group: C2/m (#12)

Basic Information

Formula
PmAs2Pd3
Alex-ID
agm003426751
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
223.58
ų
Cell a
4.2744
Å
Cell b
8.1082
Å
Cell c
7.5277
Å
α angle
116.28
°
β angle
90.00
°
γ angle
105.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmAs2Pd3
Pm
2.00 · 16.7%
As
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.7677
eV/atom
Corrected total energy
-68.4693
eV
Raw total energy
-68.4693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
7.7548
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_851_spg12

Decomposition

PmAs2Pd3

Computed at

2022-02-12 14:51:41.408533

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: agm003426751).

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 agm003426751
data_agm003426751
_cell_length_a     4.27440
_cell_length_b     8.10817
_cell_length_c     7.52770
_cell_angle_alpha  116.28385
_cell_angle_beta   90.00000
_cell_angle_gamma  105.28295
_cell_volume       223.58193
_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
  Pm1 Pm 0.85065 0.70131 0.93068 1.00000
  Pm2 Pm 0.14935 0.29869 0.06932 1.00000
  As1 As 0.48738 0.97475 0.82212 1.00000
  As2 As 0.51262 0.02525 0.17788 1.00000
  As3 As 0.80278 0.60557 0.27641 1.00000
  As4 As 0.19722 0.39443 0.72359 1.00000
  Pd1 Pd 0.31298 0.62596 0.58548 1.00000
  Pd2 Pd 0.94905 0.89810 0.62341 1.00000
  Pd3 Pd 0.60545 0.21089 0.68328 1.00000
  Pd4 Pd 0.39455 0.78911 0.31672 1.00000
  Pd5 Pd 0.05095 0.10190 0.37659 1.00000
  Pd6 Pd 0.68702 0.37404 0.41452 1.00000
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