Navigation

HEAS Data Platform · Materials Science Database

PaCdSnGe

Alexandria ALEX

Alex-ID: agm005202153 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PaCdSnGe
Alex-ID
agm005202153
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
187.22
ų
Cell a
4.3744
Å
Cell b
4.3744
Å
Cell c
9.7841
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaCdSnGe
Pa
2.00 · 25.0%
Cd
2.00 · 25.0%
Sn
2.00 · 25.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1152
eV/atom
Formation energy
-0.1919
eV/atom
Corrected total energy
-39.6203
eV
Raw total energy
-39.6203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
6.0766
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

Pa2CdSn5 Pa5Ge4 Cd PaGe2

Computed at

2022-07-10 12:09:11.318726

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: agm005202153).

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 agm005202153
data_agm005202153
_cell_length_a     4.37441
_cell_length_b     4.37441
_cell_length_c     9.78411
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.22382
_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
  Pa1 Pa 0.50000 0.00000 0.70795 1.00000
  Pa2 Pa 0.00000 0.50000 0.29205 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.77895 1.00000
  Sn2 Sn 0.50000 0.00000 0.22105 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.50000 0.50000 0.50000 1.00000
Get direct link