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Er3B2Pd2N3

Alexandria ALEX

Alex-ID: agm002199535 · Space group: I4/mmm (#139)

Basic Information

Formula
Er3B2Pd2N3
Alex-ID
agm002199535
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
132.75
ų
Cell a
3.6289
Å
Cell b
3.6289
Å
Cell c
10.4051
Å
α angle
100.10
°
β angle
100.10
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3B2Pd2N3
B
2.00 · 20.0%
N
3.00 · 30.0%
Pd
2.00 · 20.0%
Er
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
-1.2818
eV/atom
Corrected total energy
-74.1048
eV
Raw total energy
-74.1048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.0986
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

Er4BPd12 ErB4 BN ErN

Computed at

2018-07-09 05:17:43

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: agm002199535).

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 agm002199535
data_agm002199535
_cell_length_a     3.62892
_cell_length_b     3.62892
_cell_length_c     10.40505
_cell_angle_alpha  100.09698
_cell_angle_beta   100.09698
_cell_angle_gamma  90.00586
_cell_volume       132.74582
_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
  B1 B 0.81615 0.81615 0.63253 1.00000
  B2 B 0.18386 0.18386 0.36747 1.00000
  N1 N 0.88782 0.88782 0.77449 1.00000
  N2 N 0.50000 0.50000 1.00000 1.00000
  N3 N 0.11218 0.11218 0.22551 1.00000
  Pd1 Pd 0.24996 0.75004 0.50000 1.00000
  Pd2 Pd 0.75004 0.24996 0.50000 1.00000
  Er1 Er 0.61746 0.61746 0.23539 1.00000
  Er2 Er 0.38254 0.38254 0.76461 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
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