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ErP2Pd7

Alexandria ALEX

Alex-ID: agm005871985 · Space group: I4/mmm (#139)

Basic Information

Formula
ErP2Pd7
Alex-ID
agm005871985
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.06
ų
Cell a
4.0389
Å
Cell b
4.0389
Å
Cell c
10.3372
Å
α angle
101.27
°
β angle
101.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErP2Pd7
Er
1.00 · 10.0%
P
2.00 · 20.0%
Pd
7.00 · 70.0%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.6737
eV/atom
Corrected total energy
-58.4692
eV
Raw total energy
-58.4692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_40_spg139

Decomposition

Er2(P2Pd7)3 Er3(P3Pd10)2 Er8PPd24

Computed at

2023-07-26 15:56:36.067285

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: agm005871985).

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 agm005871985
data_agm005871985
_cell_length_a     4.03886
_cell_length_b     4.03886
_cell_length_c     10.33721
_cell_angle_alpha  101.26549
_cell_angle_beta   101.26548
_cell_angle_gamma  90.00000
_cell_volume       162.06158
_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
  P1 P 0.67470 0.67470 0.34940 1.00000
  P2 P 0.32530 0.32530 0.65060 1.00000
  Pd1 Pd 0.10770 0.60770 0.21539 1.00000
  Pd2 Pd 0.39230 0.89230 0.78461 1.00000
  Pd3 Pd 0.60770 0.10770 0.21539 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.75000 0.25000 0.50000 1.00000
  Pd6 Pd 0.89230 0.39230 0.78461 1.00000
  Pd7 Pd 0.25000 0.75000 0.50000 1.00000
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