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Ba5P2NF

Alexandria ALEX

Alex-ID: agm005152178 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba5P2NF
Alex-ID
agm005152178
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
558.26
ų
Cell a
4.5151
Å
Cell b
9.5130
Å
Cell c
13.3794
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5P2NF
Ba
10.00 · 55.6%
P
4.00 · 22.2%
N
2.00 · 11.1%
F
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
-1.3477
eV/atom
Corrected total energy
-83.8722
eV
Raw total energy
-83.8722
eV

Electronic Structure

Indirect band gap
0.5029
eV
Direct band gap
0.5140
eV
DOS at Fermi level
0.0097
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Ba3P2 Ba2N BaF2 Ba2PN3

Computed at

2023-01-17 03:24:18.233316

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: agm005152178).

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 agm005152178
data_agm005152178
_cell_length_a     4.51515
_cell_length_b     9.51301
_cell_length_c     13.37942
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.72808
_cell_volume       558.26478
_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
  Ba1 Ba 0.35633 0.71266 0.00130 1.00000
  Ba2 Ba 0.70009 0.40018 0.87716 1.00000
  Ba3 Ba 0.50319 0.00638 0.78221 1.00000
  Ba4 Ba 0.27662 0.55325 0.66467 1.00000
  Ba5 Ba 0.92696 0.85391 0.55475 1.00000
  Ba6 Ba 0.64367 0.28734 0.50130 1.00000
  Ba7 Ba 0.29991 0.59982 0.37716 1.00000
  Ba8 Ba 0.49681 0.99362 0.28221 1.00000
  Ba9 Ba 0.72338 0.44675 0.16467 1.00000
  Ba10 Ba 0.07304 0.14609 0.05475 1.00000
  P1 P 0.87102 0.74205 0.79403 1.00000
  P2 P 0.10607 0.21214 0.68122 1.00000
  P3 P 0.12898 0.25795 0.29403 1.00000
  P4 P 0.89393 0.78786 0.18122 1.00000
  N1 N 0.78960 0.57919 0.50418 1.00000
  N2 N 0.21040 0.42081 0.00418 1.00000
  F1 F 0.55516 0.11033 0.96445 1.00000
  F2 F 0.44484 0.88967 0.46445 1.00000
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