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Er2ZnP3Pd7

Alexandria ALEX

Alex-ID: agm020083262 · Space group: I-4m2 (#119)

Basic Information

Formula
Er2ZnP3Pd7
Alex-ID
agm020083262
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
218.43
ų
Cell a
13.3193
Å
Cell b
13.3193
Å
Cell c
13.3193
Å
α angle
162.30
°
β angle
162.30
°
γ angle
25.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2ZnP3Pd7
Er
2.00 · 15.4%
Zn
1.00 · 7.7%
P
3.00 · 23.1%
Pd
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.8579
eV/atom
Corrected total energy
-74.1356
eV
Raw total energy
-74.1356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

ErPPd Er3(P3Pd10)2 ErZnP2Pd5 ZnPd

Computed at

2024-10-25 23:58:28.747480

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: agm020083262).

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 agm020083262
data_agm020083262
_cell_length_a     13.31931
_cell_length_b     13.31931
_cell_length_c     13.31931
_cell_angle_alpha  162.29664
_cell_angle_beta   162.29664
_cell_angle_gamma  25.13799
_cell_volume       218.43305
_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 0.08694 0.58694 0.50000 1.00000
  Er2 Er 0.41306 0.91306 0.50000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  P1 P 0.87049 0.37049 0.50000 1.00000
  P2 P 0.62951 0.12951 0.50000 1.00000
  P3 P 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.82276 0.82276 0.00000 1.00000
  Pd2 Pd 0.32376 0.32376 0.00000 1.00000
  Pd3 Pd 0.67624 0.67624 0.00000 1.00000
  Pd4 Pd 0.17724 0.17724 0.00000 1.00000
  Pd5 Pd 0.96015 0.46015 0.50000 1.00000
  Pd6 Pd 0.53985 0.03985 0.50000 1.00000
  Pd7 Pd 0.75000 0.25000 0.50000 1.00000
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