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ErNb2Pd9

Alexandria ALEX

Alex-ID: agm005884124 · Space group: P4/mmm (#123)

Basic Information

Formula
ErNb2Pd9
Alex-ID
agm005884124
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
194.85
ų
Cell a
4.0139
Å
Cell b
4.0139
Å
Cell c
12.0938
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErNb2Pd9
Er
1.00 · 8.3%
Nb
2.00 · 16.7%
Pd
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0608
eV/atom
Formation energy
-0.5349
eV/atom
Corrected total energy
-77.8563
eV
Raw total energy
-77.8562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7732
Total magnetisation
1.2114
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

NbPd3 Er2NbPd9

Computed at

2023-07-25 19:23:25.506589

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: agm005884124).

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 agm005884124
data_agm005884124
_cell_length_a     4.01394
_cell_length_b     4.01394
_cell_length_c     12.09377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.85112
_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
  Nb1 Nb 0.00000 0.00000 0.33359 1.00000
  Nb2 Nb 0.00000 0.00000 0.66641 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.33865 1.00000
  Pd3 Pd 0.50000 0.50000 0.66135 1.00000
  Pd4 Pd 0.50000 0.00000 0.17672 1.00000
  Pd5 Pd 0.50000 0.00000 0.50000 1.00000
  Pd6 Pd 0.50000 0.00000 0.82328 1.00000
  Pd7 Pd 0.00000 0.50000 0.17672 1.00000
  Pd8 Pd 0.00000 0.50000 0.50000 1.00000
  Pd9 Pd 0.00000 0.50000 0.82328 1.00000
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