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Er2In3Pd7

Alexandria ALEX

Alex-ID: agm005606014 · Space group: Cmmm (#65)

Basic Information

Formula
Er2In3Pd7
Alex-ID
agm005606014
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
242.40
ų
Cell a
4.5985
Å
Cell b
4.8197
Å
Cell c
11.1985
Å
α angle
102.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2In3Pd7
Er
2.00 · 16.7%
In
3.00 · 25.0%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1889
eV/atom
Formation energy
-0.5507
eV/atom
Corrected total energy
-60.3932
eV
Raw total energy
-60.3932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_107_spg65

Decomposition

ErPd3 InPd ErIn2Pd3

Computed at

2023-06-13 13:49:12.488129

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: agm005606014).

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 agm005606014
data_agm005606014
_cell_length_a     4.59850
_cell_length_b     4.81966
_cell_length_c     11.19848
_cell_angle_alpha  102.40027
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.40387
_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 0.50000 0.65276 0.30547 1.00000
  Er2 Er 0.50000 0.34724 0.69453 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.14304 0.28525 1.00000
  In3 In 0.00000 0.85696 0.71475 1.00000
  Pd1 Pd 0.50000 0.21481 0.42949 1.00000
  Pd2 Pd 0.50000 0.78519 0.57051 1.00000
  Pd3 Pd 0.00000 0.57234 0.14564 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
  Pd5 Pd 0.00000 0.42766 0.85436 1.00000
  Pd6 Pd 0.50000 0.92918 0.85738 1.00000
  Pd7 Pd 0.50000 0.07082 0.14262 1.00000
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