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Er3(AsPd)4

Alexandria ALEX

Alex-ID: agm005702155 · Space group: Immm (#71)

Basic Information

Formula
Er3(AsPd)4
Alex-ID
agm005702155
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
207.13
ų
Cell a
4.1642
Å
Cell b
7.1328
Å
Cell c
8.1044
Å
α angle
116.11
°
β angle
104.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3(AsPd)4
Er
3.00 · 27.3%
As
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-1.0091
eV/atom
Corrected total energy
-64.1586
eV
Raw total energy
-64.1585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

ErAsPd Er3As4Pd7 As2Pd

Computed at

2023-06-29 19:30:27.237424

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: agm005702155).

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 agm005702155
data_agm005702155
_cell_length_a     4.16425
_cell_length_b     7.13281
_cell_length_c     8.10443
_cell_angle_alpha  116.10757
_cell_angle_beta   104.88679
_cell_angle_gamma  90.00000
_cell_volume       207.12726
_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 0.12796 0.12796 0.25592 1.00000
  Er2 Er 0.87204 0.87204 0.74408 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  As1 As 0.21556 0.71556 0.43111 1.00000
  As2 As 0.78444 0.28444 0.56889 1.00000
  As3 As 0.50000 0.80130 1.00000 1.00000
  As4 As 0.50000 0.19870 0.00000 1.00000
  Pd1 Pd 0.32750 0.12595 0.65500 1.00000
  Pd2 Pd 0.67250 0.47095 0.34500 1.00000
  Pd3 Pd 0.67250 0.87405 0.34500 1.00000
  Pd4 Pd 0.32750 0.52905 0.65500 1.00000
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