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Pa2BeCuN5

Alexandria ALEX

Alex-ID: agm005158233 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pa2BeCuN5
Alex-ID
agm005158233
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
200.11
ų
Cell a
3.3134
Å
Cell b
6.7594
Å
Cell c
9.2159
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa2BeCuN5
Pa
4.00 · 22.2%
Be
2.00 · 11.1%
Cu
2.00 · 11.1%
N
10.00 · 55.6%

Energy & Stability

Energy above hull
0.3822
eV/atom
Formation energy
-1.0044
eV/atom
Corrected total energy
-151.3704
eV
Raw total energy
-151.3704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0258
eV
DOS at Fermi level
5.0780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

Pa7N12 Be3N2 N2 Cu

Computed at

2023-01-23 23:40:45.980796

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: agm005158233).

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 agm005158233
data_agm005158233
_cell_length_a     3.31341
_cell_length_b     6.75943
_cell_length_c     9.21587
_cell_angle_alpha  89.99996
_cell_angle_beta   90.00000
_cell_angle_gamma  104.18745
_cell_volume       200.10996
_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 0.87240 0.74479 0.80267 1.00000
  Pa2 Pa 0.12615 0.25230 0.70401 1.00000
  Pa3 Pa 0.12760 0.25521 0.30267 1.00000
  Pa4 Pa 0.87385 0.74770 0.20401 1.00000
  Be1 Be 0.51780 0.03560 0.97805 1.00000
  Be2 Be 0.48220 0.96440 0.47806 1.00000
  Cu1 Cu 0.79609 0.59219 0.50678 1.00000
  Cu2 Cu 0.20391 0.40781 0.00678 1.00000
  N1 N 0.36743 0.73485 0.01369 1.00000
  N2 N 0.70074 0.40147 0.84434 1.00000
  N3 N 0.49940 0.99881 0.78275 1.00000
  N4 N 0.29789 0.59578 0.66727 1.00000
  N5 N 0.95235 0.90469 0.52441 1.00000
  N6 N 0.63257 0.26515 0.51369 1.00000
  N7 N 0.29926 0.59852 0.34432 1.00000
  N8 N 0.50060 0.00119 0.28275 1.00000
  N9 N 0.70211 0.40422 0.16726 1.00000
  N10 N 0.04765 0.09531 0.02442 1.00000
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