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BaCa2(PN2)6

Alexandria ALEX

Alex-ID: agm003273752 · Space group: Pa-3 (#205)

Alexandria Database API

Basic Information

Formula
BaCa2(PN2)6
Alex-ID
agm003273752
Elements
4
Sites
84
Space group
Pa-3 (#205)
Crystal system
cubic
Volume
1,004.27
ų
Cell a
10.0142
Å
Cell b
10.0142
Å
Cell c
10.0142
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa2(PN2)6
Ba
4.00 · 4.8%
Ca
8.00 · 9.5%
N
48.00 · 57.1%
P
24.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0717
eV/atom
Corrected total energy
-625.2836
eV
Raw total energy
-625.2836
eV

Electronic Structure

Indirect band gap
4.0755
eV
Direct band gap
4.0755
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D12_3_spg205

Decomposition

BaCa2(PN2)6

Computed at

2022-05-14 19:10:37.933429

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: agm003273752).

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 agm003273752
data_agm003273752
_cell_length_a     10.01422
_cell_length_b     10.01422
_cell_length_c     10.01422
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1004.27269
_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 0.50000 0.00000 0.50000 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Ba4 Ba 0.00000 0.50000 0.50000 1.00000
  Ca1 Ca 0.12486 0.62486 0.87514 1.00000
  Ca2 Ca 0.37514 0.37514 0.37514 1.00000
  Ca3 Ca 0.87514 0.12486 0.62486 1.00000
  Ca4 Ca 0.62486 0.87514 0.12486 1.00000
  Ca5 Ca 0.87514 0.37514 0.12486 1.00000
  Ca6 Ca 0.62486 0.62486 0.62486 1.00000
  Ca7 Ca 0.12486 0.87514 0.37514 1.00000
  Ca8 Ca 0.37514 0.12486 0.87514 1.00000
  N1 N 0.16534 0.73090 0.62121 1.00000
  N2 N 0.33466 0.26910 0.12121 1.00000
  N3 N 0.83466 0.23090 0.87879 1.00000
  N4 N 0.66534 0.76910 0.37879 1.00000
  N5 N 0.37879 0.66534 0.76910 1.00000
  N6 N 0.87879 0.83466 0.23090 1.00000
  N7 N 0.12121 0.33466 0.26910 1.00000
  N8 N 0.62121 0.16534 0.73090 1.00000
  N9 N 0.23090 0.87879 0.83466 1.00000
  N10 N 0.76910 0.37879 0.66534 1.00000
  N11 N 0.73090 0.62121 0.16534 1.00000
  N12 N 0.26910 0.12121 0.33466 1.00000
  N13 N 0.83466 0.26910 0.37879 1.00000
  N14 N 0.66534 0.73090 0.87879 1.00000
  N15 N 0.16534 0.76910 0.12121 1.00000
  N16 N 0.33466 0.23090 0.62121 1.00000
  N17 N 0.62121 0.33466 0.23090 1.00000
  N18 N 0.12121 0.16534 0.76910 1.00000
  N19 N 0.87879 0.66534 0.73090 1.00000
  N20 N 0.37879 0.83466 0.26910 1.00000
  N21 N 0.76910 0.12121 0.16534 1.00000
  N22 N 0.23090 0.62121 0.33466 1.00000
  N23 N 0.26910 0.37879 0.83466 1.00000
  N24 N 0.73090 0.87879 0.66534 1.00000
  N25 N 0.28488 0.49291 0.58856 1.00000
  N26 N 0.21512 0.50709 0.08856 1.00000
  N27 N 0.71512 0.99291 0.91144 1.00000
  N28 N 0.78488 0.00709 0.41144 1.00000
  N29 N 0.41144 0.78488 0.00709 1.00000
  N30 N 0.91144 0.71512 0.99291 1.00000
  N31 N 0.08856 0.21512 0.50709 1.00000
  N32 N 0.58856 0.28488 0.49291 1.00000
  N33 N 0.99291 0.91144 0.71512 1.00000
  N34 N 0.00709 0.41144 0.78488 1.00000
  N35 N 0.49291 0.58856 0.28488 1.00000
  N36 N 0.50709 0.08856 0.21512 1.00000
  N37 N 0.71512 0.50709 0.41144 1.00000
  N38 N 0.78488 0.49291 0.91144 1.00000
  N39 N 0.28488 0.00709 0.08856 1.00000
  N40 N 0.21512 0.99291 0.58856 1.00000
  N41 N 0.58856 0.21512 0.99291 1.00000
  N42 N 0.08856 0.28488 0.00709 1.00000
  N43 N 0.91144 0.78488 0.49291 1.00000
  N44 N 0.41144 0.71512 0.50709 1.00000
  N45 N 0.00709 0.08856 0.28488 1.00000
  N46 N 0.99291 0.58856 0.21512 1.00000
  N47 N 0.50709 0.41144 0.71512 1.00000
  N48 N 0.49291 0.91144 0.78488 1.00000
  P1 P 0.31004 0.65320 0.61963 1.00000
  P2 P 0.18996 0.34680 0.11963 1.00000
  P3 P 0.68996 0.15320 0.88037 1.00000
  P4 P 0.81004 0.84680 0.38037 1.00000
  P5 P 0.38037 0.81004 0.84680 1.00000
  P6 P 0.88037 0.68996 0.15320 1.00000
  P7 P 0.11963 0.18996 0.34680 1.00000
  P8 P 0.61963 0.31004 0.65320 1.00000
  P9 P 0.15320 0.88037 0.68996 1.00000
  P10 P 0.84680 0.38037 0.81004 1.00000
  P11 P 0.65320 0.61963 0.31004 1.00000
  P12 P 0.34680 0.11963 0.18996 1.00000
  P13 P 0.68996 0.34680 0.38037 1.00000
  P14 P 0.81004 0.65320 0.88037 1.00000
  P15 P 0.31004 0.84680 0.11963 1.00000
  P16 P 0.18996 0.15320 0.61963 1.00000
  P17 P 0.61963 0.18996 0.15320 1.00000
  P18 P 0.11963 0.31004 0.84680 1.00000
  P19 P 0.88037 0.81004 0.65320 1.00000
  P20 P 0.38037 0.68996 0.34680 1.00000
  P21 P 0.84680 0.11963 0.31004 1.00000
  P22 P 0.15320 0.61963 0.18996 1.00000
  P23 P 0.34680 0.38037 0.68996 1.00000
  P24 P 0.65320 0.88037 0.81004 1.00000
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