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PmErZrN3

Alexandria ALEX

Alex-ID: agm005040969 · Space group: P2_1/m (#11)

Basic Information

Formula
PmErZrN3
Alex-ID
agm005040969
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
202.78
ų
Cell a
3.3075
Å
Cell b
6.3706
Å
Cell c
9.6436
Å
α angle
93.70
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmErZrN3
Pm
2.00 · 16.7%
Er
2.00 · 16.7%
Zr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3176
eV/atom
Formation energy
-1.5354
eV/atom
Corrected total energy
-101.8634
eV
Raw total energy
-101.8634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
3.1052
Total magnetisation
0.9011
μB

Additional Information

Prototype ID

ABCD3_493_spg11

Decomposition

PmZrN2 PmEr2ZrN4

Computed at

2022-07-09 09:17:13.549165

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: agm005040969).

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 agm005040969
data_agm005040969
_cell_length_a     3.30751
_cell_length_b     6.37064
_cell_length_c     9.64360
_cell_angle_alpha  93.70249
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.77561
_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 0.75000 0.83104 0.77843 1.00000
  Pm2 Pm 0.25000 0.16896 0.22157 1.00000
  Er1 Er 0.25000 0.20351 0.57640 1.00000
  Er2 Er 0.75000 0.79649 0.42360 1.00000
  Zr1 Zr 0.25000 0.65827 0.10519 1.00000
  Zr2 Zr 0.75000 0.34173 0.89481 1.00000
  N1 N 0.25000 0.83931 0.57625 1.00000
  N2 N 0.75000 0.86626 0.17080 1.00000
  N3 N 0.75000 0.39846 0.11186 1.00000
  N4 N 0.75000 0.16069 0.42375 1.00000
  N5 N 0.25000 0.60154 0.88814 1.00000
  N6 N 0.25000 0.13374 0.82920 1.00000
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