Navigation

HEAS Data Platform · Materials Science Database

Er8Pd6N

Alexandria ALEX

Alex-ID: agm072865358 · Space group: P-1 (#2)

Basic Information

Formula
Er8Pd6N
Alex-ID
agm072865358
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
328.22
ų
Cell a
5.7153
Å
Cell b
7.1612
Å
Cell c
8.6091
Å
α angle
72.95
°
β angle
83.92
°
γ angle
77.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er8Pd6N
Er
8.00 · 53.3%
Pd
6.00 · 40.0%
N
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1185
eV/atom
Formation energy
-0.9085
eV/atom
Corrected total energy
-89.2392
eV
Raw total energy
-89.2392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_395_spg2

Decomposition

Er2Pd ErPd ErN

Computed at

2024-10-07 00:36:18.831176

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: agm072865358).

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 agm072865358
data_agm072865358
_cell_length_a     5.71529
_cell_length_b     7.16121
_cell_length_c     8.60911
_cell_angle_alpha  72.94797
_cell_angle_beta   83.92295
_cell_angle_gamma  77.23293
_cell_volume       328.21914
_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 0.72793 0.97745 0.26659 1.00000
  Er2 Er 0.27207 0.02255 0.73341 1.00000
  Er3 Er 0.17024 0.24345 0.07467 1.00000
  Er4 Er 0.72090 0.25870 0.83997 1.00000
  Er5 Er 0.82581 0.40246 0.40892 1.00000
  Er6 Er 0.82976 0.75655 0.92533 1.00000
  Er7 Er 0.27910 0.74130 0.16003 1.00000
  Er8 Er 0.17419 0.59754 0.59108 1.00000
  Pd1 Pd 0.79325 0.01924 0.60625 1.00000
  Pd2 Pd 0.65319 0.40112 0.12283 1.00000
  Pd3 Pd 0.64769 0.67909 0.59584 1.00000
  Pd4 Pd 0.20675 0.98076 0.39375 1.00000
  Pd5 Pd 0.34681 0.59888 0.87717 1.00000
  Pd6 Pd 0.35231 0.32091 0.40416 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
Get direct link