Navigation

HEAS Data Platform · Materials Science Database

ErSn2P2Pd7

Alexandria ALEX

Alex-ID: agm004592673 · Space group: C2/m (#12)

Basic Information

Formula
ErSn2P2Pd7
Alex-ID
agm004592673
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.83
ų
Cell a
4.1112
Å
Cell b
4.1112
Å
Cell c
13.2271
Å
α angle
78.01
°
β angle
78.01
°
γ angle
89.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSn2P2Pd7
Er
1.00 · 8.3%
Sn
2.00 · 16.7%
P
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1991
eV/atom
Formation energy
-0.5178
eV/atom
Corrected total energy
-65.9513
eV
Raw total energy
-65.9513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

SnPPd5 ErPPd SnPd

Computed at

2022-06-26 04:41:08.335170

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: agm004592673).

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 agm004592673
data_agm004592673
_cell_length_a     4.11125
_cell_length_b     4.11125
_cell_length_c     13.22711
_cell_angle_alpha  78.01400
_cell_angle_beta   78.01400
_cell_angle_gamma  89.21974
_cell_volume       213.82553
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.75759 0.75759 0.34708 1.00000
  Sn2 Sn 0.24241 0.24241 0.65292 1.00000
  P1 P 0.67767 0.67767 0.73281 1.00000
  P2 P 0.32233 0.32233 0.26719 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.25469 0.25469 0.45122 1.00000
  Pd3 Pd 0.74531 0.74531 0.54878 1.00000
  Pd4 Pd 0.88875 0.38998 0.16630 1.00000
  Pd5 Pd 0.38998 0.88875 0.16630 1.00000
  Pd6 Pd 0.61002 0.11125 0.83370 1.00000
  Pd7 Pd 0.11125 0.61002 0.83370 1.00000
Get direct link