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Er3B2Pt2N3

Alexandria ALEX

Alex-ID: agm002199508 · Space group: I4/mmm (#139)

Basic Information

Formula
Er3B2Pt2N3
Alex-ID
agm002199508
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
135.10
ų
Cell a
3.6774
Å
Cell b
3.6774
Å
Cell c
10.3239
Å
α angle
100.27
°
β angle
100.27
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3B2Pt2N3
B
2.00 · 20.0%
N
3.00 · 30.0%
Pt
2.00 · 20.0%
Er
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1529
eV/atom
Formation energy
-1.3514
eV/atom
Corrected total energy
-76.5913
eV
Raw total energy
-76.5913
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
1.4791
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

ErPt BN ErN

Computed at

2023-03-24 07:33:09.375020

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: agm002199508).

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 agm002199508
data_agm002199508
_cell_length_a     3.67744
_cell_length_b     3.67744
_cell_length_c     10.32391
_cell_angle_alpha  100.27184
_cell_angle_beta   100.27184
_cell_angle_gamma  90.01747
_cell_volume       135.10206
_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 0.81511 0.81511 0.63000 1.00000
  B2 B 0.18489 0.18489 0.37000 1.00000
  N1 N 0.88740 0.88740 0.77444 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.11260 0.11260 0.22556 1.00000
  Pt1 Pt 0.24997 0.75004 0.50000 1.00000
  Pt2 Pt 0.75003 0.24997 0.50000 1.00000
  Er1 Er 0.61816 0.61816 0.23711 1.00000
  Er2 Er 0.38184 0.38184 0.76289 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
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