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PmEr2N6

Alexandria ALEX

Alex-ID: agm097280903 · Space group: Pm (#6)

Basic Information

Formula
PmEr2N6
Alex-ID
agm097280903
Elements
3
Sites
9
Space group
Pm (#6)
Crystal system
monoclinic
Volume
134.82
ų
Cell a
3.8724
Å
Cell b
4.7245
Å
Cell c
7.4197
Å
α angle
90.15
°
β angle
96.71
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmEr2N6
Pm
1.00 · 11.1%
Er
2.00 · 22.2%
N
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2531
eV/atom
Formation energy
-0.9839
eV/atom
Corrected total energy
-70.4465
eV
Raw total energy
-70.4465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1702_spg12

Decomposition

ErN6 ErN PmN

Computed at

2025-04-07 04:12:37

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: agm097280903).

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 agm097280903
data_agm097280903
_cell_length_a     3.87241
_cell_length_b     4.72454
_cell_length_c     7.41975
_cell_angle_alpha  90.14537
_cell_angle_beta   96.71103
_cell_angle_gamma  90.01503
_cell_volume       134.81656
_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
  Pm1 Pm 0.55351 0.55519 0.29083 1.00000
  Er1 Er 0.99360 0.05438 0.07652 1.00000
  Er2 Er 0.04968 0.05616 0.57188 1.00000
  N1 N 0.42869 0.05544 0.87836 1.00000
  N2 N 0.19742 0.55620 0.55609 1.00000
  N3 N 0.02664 0.55496 0.11776 1.00000
  N4 N 0.97794 0.55640 0.66083 1.00000
  N5 N 0.63847 0.05541 0.33049 1.00000
  N6 N 0.63406 0.05587 0.76723 1.00000
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