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Er2Np5Pd2

Alexandria ALEX

Alex-ID: agm009600992 · Space group: P-1 (#2)

Basic Information

Formula
Er2Np5Pd2
Alex-ID
agm009600992
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
194.84
ų
Cell a
3.4876
Å
Cell b
5.7762
Å
Cell c
10.0286
Å
α angle
99.35
°
β angle
102.17
°
γ angle
87.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Np5Pd2
Er
2.00 · 22.2%
Np
5.00 · 55.6%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3517
eV/atom
Formation energy
-0.0710
eV/atom
Corrected total energy
-84.8542
eV
Raw total energy
-84.8542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
18.7406
Total magnetisation
-1.2942
μB

Additional Information

Prototype ID

A2B2C5_464_spg12

Decomposition

Np ErPd

Computed at

2024-03-31 16:46:57

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: agm009600992).

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 agm009600992
data_agm009600992
_cell_length_a     3.48763
_cell_length_b     5.77619
_cell_length_c     10.02864
_cell_angle_alpha  99.35301
_cell_angle_beta   102.17165
_cell_angle_gamma  87.22868
_cell_volume       194.84123
_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 0.71931 0.23560 0.93911 1.00000
  Er2 Er 0.28069 0.76440 0.06089 1.00000
  Np1 Np 0.90780 0.58620 0.33008 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Np3 Np 0.09220 0.41380 0.66992 1.00000
  Np4 Np 0.96615 0.99952 0.61879 1.00000
  Np5 Np 0.03385 0.00048 0.38121 1.00000
  Pd1 Pd 0.36225 0.25127 0.17767 1.00000
  Pd2 Pd 0.63775 0.74873 0.82233 1.00000
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