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TbEr2N3

Alexandria ALEX

Alex-ID: agm005660079 · Space group: C2/m (#12)

Basic Information

Formula
TbEr2N3
Alex-ID
agm005660079
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.46
ų
Cell a
5.9784
Å
Cell b
5.9784
Å
Cell c
5.9781
Å
α angle
99.59
°
β angle
99.59
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr2N3
Tb
2.00 · 16.7%
Er
4.00 · 33.3%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.9271
eV/atom
Corrected total energy
-98.3558
eV
Raw total energy
-98.3558
eV

Electronic Structure

Indirect band gap
0.3940
eV
Direct band gap
0.8594
eV
DOS at Fermi level
0.0753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

ErN TbN

Computed at

2023-08-23 22:46:23.682725

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: agm005660079).

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 agm005660079
data_agm005660079
_cell_length_a     5.97837
_cell_length_b     5.97837
_cell_length_c     5.97812
_cell_angle_alpha  99.59428
_cell_angle_beta   99.59429
_cell_angle_gamma  119.99783
_cell_volume       174.45947
_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
  Tb1 Tb 0.00004 0.99996 0.00000 1.00000
  Tb2 Tb 0.66663 0.33337 0.00000 1.00000
  Er1 Er 0.83334 0.16666 0.50000 1.00000
  Er2 Er 0.33333 0.66667 0.00000 1.00000
  Er3 Er 0.16712 0.83288 0.50000 1.00000
  Er4 Er 0.49956 0.50043 0.50000 1.00000
  N1 N 0.57981 0.91315 0.74725 1.00000
  N2 N 0.08685 0.42019 0.25275 1.00000
  N3 N 0.91840 0.58244 0.74721 1.00000
  N4 N 0.24910 0.25173 0.74721 1.00000
  N5 N 0.41756 0.08160 0.25279 1.00000
  N6 N 0.74827 0.75090 0.25279 1.00000
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