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Ce2ErN3

Alexandria ALEX

Alex-ID: agm005659845 · Space group: C2/m (#12)

Basic Information

Formula
Ce2ErN3
Alex-ID
agm005659845
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
185.37
ų
Cell a
6.0958
Å
Cell b
6.0958
Å
Cell c
6.1071
Å
α angle
99.56
°
β angle
99.56
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ErN3
Ce
4.00 · 33.3%
Er
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-1.7599
eV/atom
Corrected total energy
-101.6954
eV
Raw total energy
-101.6954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
9.6925
Total magnetisation
0.9706
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

ErN CeN

Computed at

2023-08-23 20:08:21.194362

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: agm005659845).

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 agm005659845
data_agm005659845
_cell_length_a     6.09577
_cell_length_b     6.09577
_cell_length_c     6.10707
_cell_angle_alpha  99.56455
_cell_angle_beta   99.56457
_cell_angle_gamma  119.99260
_cell_volume       185.37359
_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
  Ce1 Ce 0.83335 0.16665 0.50000 1.00000
  Ce2 Ce 0.33333 0.66667 1.00000 1.00000
  Ce3 Ce 0.16649 0.83351 0.50000 1.00000
  Ce4 Ce 0.50019 0.49981 0.50000 1.00000
  Er1 Er 0.99991 0.00009 1.00000 1.00000
  Er2 Er 0.66676 0.33324 1.00000 1.00000
  N1 N 0.58934 0.92268 0.75704 1.00000
  N2 N 0.07731 0.41065 0.24296 1.00000
  N3 N 0.91458 0.58499 0.75510 1.00000
  N4 N 0.25165 0.24790 0.75508 1.00000
  N5 N 0.41501 0.08542 0.24491 1.00000
  N6 N 0.75210 0.74836 0.24492 1.00000
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