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Pm3YZr2N6

Alexandria ALEX

Alex-ID: agm033365342 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pm3YZr2N6
Alex-ID
agm033365342
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
175.49
ų
Cell a
7.7515
Å
Cell b
7.7515
Å
Cell c
6.9580
Å
α angle
76.34
°
β angle
103.66
°
γ angle
154.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3YZr2N6
Pm
3.00 · 25.0%
Y
1.00 · 8.3%
Zr
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.7701
eV/atom
Corrected total energy
-106.7675
eV
Raw total energy
-106.7674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0259
eV
DOS at Fermi level
1.9453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

Pm3YZr2N6

Computed at

2024-12-08 19:22:17

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: agm033365342).

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 agm033365342
data_agm033365342
_cell_length_a     7.75148
_cell_length_b     7.75148
_cell_length_c     6.95801
_cell_angle_alpha  76.34034
_cell_angle_beta   103.65966
_cell_angle_gamma  154.36483
_cell_volume       175.49112
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.83302 0.16698 0.66722 1.00000
  Pm3 Pm 0.16698 0.83302 0.33278 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.83288 0.16712 0.16563 1.00000
  Zr2 Zr 0.16712 0.83288 0.83437 1.00000
  N1 N 0.33405 0.66595 0.39507 1.00000
  N2 N 0.67338 0.32662 0.06712 1.00000
  N3 N 0.66595 0.33405 0.60493 1.00000
  N4 N 0.01009 0.98991 0.74949 1.00000
  N5 N 0.98991 0.01009 0.25051 1.00000
  N6 N 0.32662 0.67338 0.93288 1.00000
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