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Pa2MnBeN5

Alexandria ALEX

Alex-ID: agm005163040 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pa2MnBeN5
Alex-ID
agm005163040
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
195.51
ų
Cell a
3.2372
Å
Cell b
6.8173
Å
Cell c
9.1197
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2MnBeN5
Pa
4.00 · 22.2%
Mn
2.00 · 11.1%
Be
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1853
eV/atom
Formation energy
-1.3122
eV/atom
Corrected total energy
-166.9314
eV
Raw total energy
-166.9314
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0284
eV
DOS at Fermi level
4.5964
Total magnetisation
4.2953
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

MnN Pa7MnN12 N2 Be3N2

Computed at

2023-01-21 04:44:28.661921

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: agm005163040).

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 agm005163040
data_agm005163040
_cell_length_a     3.23718
_cell_length_b     6.81735
_cell_length_c     9.11969
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.73445
_cell_volume       195.50736
_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
  Pa1 Pa 0.87109 0.74219 0.80609 1.00000
  Pa2 Pa 0.12179 0.24358 0.70024 1.00000
  Pa3 Pa 0.12891 0.25781 0.30609 1.00000
  Pa4 Pa 0.87821 0.75642 0.20024 1.00000
  Mn1 Mn 0.79839 0.59677 0.51056 1.00000
  Mn2 Mn 0.20161 0.40323 0.01056 1.00000
  Be1 Be 0.54540 0.09079 0.96263 1.00000
  Be2 Be 0.45460 0.90921 0.46263 1.00000
  N1 N 0.35392 0.70784 0.01255 1.00000
  N2 N 0.69505 0.39009 0.86765 1.00000
  N3 N 0.49886 0.99772 0.78235 1.00000
  N4 N 0.29558 0.59117 0.65541 1.00000
  N5 N 0.94850 0.89700 0.52649 1.00000
  N6 N 0.64608 0.29216 0.51255 1.00000
  N7 N 0.30495 0.60991 0.36765 1.00000
  N8 N 0.50114 0.00228 0.28235 1.00000
  N9 N 0.70442 0.40883 0.15541 1.00000
  N10 N 0.05150 0.10300 0.02649 1.00000
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