Navigation

HEAS Data Platform · Materials Science Database

Er3Zn2B2N3

Alexandria ALEX

Alex-ID: agm002199549 · Space group: I4/mmm (#139)

Basic Information

Formula
Er3Zn2B2N3
Alex-ID
agm002199549
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
126.46
ų
Cell a
3.5109
Å
Cell b
3.5109
Å
Cell c
10.5544
Å
α angle
99.55
°
β angle
99.55
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Zn2B2N3
Zn
2.00 · 20.0%
N
3.00 · 30.0%
B
2.00 · 20.0%
Er
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-1.1358
eV/atom
Corrected total energy
-64.8158
eV
Raw total energy
-64.8158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
2.0546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D3_0_spg139

Decomposition

ErN Er2Zn17 ErB4 BN

Computed at

2018-07-09 05:27:04

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: agm002199549).

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 agm002199549
data_agm002199549
_cell_length_a     3.51092
_cell_length_b     3.51092
_cell_length_c     10.55445
_cell_angle_alpha  99.55038
_cell_angle_beta   99.55039
_cell_angle_gamma  90.09784
_cell_volume       126.46132
_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
  Zn1 Zn 0.25002 0.74998 0.50000 1.00000
  Zn2 Zn 0.74998 0.25002 0.50000 1.00000
  N1 N 0.88951 0.88951 0.77880 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.11049 0.11049 0.22120 1.00000
  B1 B 0.81871 0.81871 0.63712 1.00000
  B2 B 0.18129 0.18129 0.36288 1.00000
  Er1 Er 0.61842 0.61842 0.23693 1.00000
  Er2 Er 0.38158 0.38158 0.76307 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
Get direct link