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ZrPa2MnN4

Alexandria ALEX

Alex-ID: agm004871019 · Space group: Imma (#74)

Basic Information

Formula
ZrPa2MnN4
Alex-ID
agm004871019
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
215.88
ų
Cell a
6.7336
Å
Cell b
6.7336
Å
Cell c
6.6360
Å
α angle
119.52
°
β angle
119.52
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrPa2MnN4
Zr
2.00 · 12.5%
Pa
4.00 · 25.0%
Mn
2.00 · 12.5%
N
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2924
eV/atom
Formation energy
-1.3936
eV/atom
Corrected total energy
-159.3473
eV
Raw total energy
-159.3473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
9.1044
Total magnetisation
8.4473
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Zr2PaN3 Pa7MnN12 Pa2N3 Mn

Computed at

2022-07-18 08:49:39.283402

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: agm004871019).

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 agm004871019
data_agm004871019
_cell_length_a     6.73357
_cell_length_b     6.73356
_cell_length_c     6.63598
_cell_angle_alpha  119.52262
_cell_angle_beta   119.52261
_cell_angle_gamma  89.95123
_cell_volume       215.87537
_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
  Zr1 Zr 0.00000 0.50000 0.00001 1.00000
  Zr2 Zr 1.00000 0.50000 0.49999 1.00000
  Pa1 Pa 0.50000 0.00000 0.00000 1.00000
  Pa2 Pa 0.50000 0.00000 0.50000 1.00000
  Pa3 Pa 0.00000 0.00000 0.50000 1.00000
  Pa4 Pa 0.50000 0.50000 1.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.99999 0.00000 1.00000 1.00000
  N1 N 0.23615 0.74379 0.98996 1.00000
  N2 N 0.75621 0.26385 0.51004 1.00000
  N3 N 0.24379 0.73614 0.48996 1.00000
  N4 N 0.76386 0.25621 0.01004 1.00000
  N5 N 0.75404 0.74595 0.00090 1.00000
  N6 N 0.75405 0.74596 0.49911 1.00000
  N7 N 0.24594 0.25405 0.50089 1.00000
  N8 N 0.24595 0.25405 0.99911 1.00000
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