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Na4Be3P3ClO12

Alexandria ALEX

Alex-ID: agm010963134 · Space group: P-43n (#218)

Alexandria Database API

Basic Information

Formula
Na4Be3P3ClO12
Alex-ID
agm010963134
Elements
5
Sites
46
Space group
P-43n (#218)
Crystal system
cubic
Volume
622.21
ų
Cell a
8.5372
Å
Cell b
8.5372
Å
Cell c
8.5372
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Be3P3ClO12
Na
8.00 · 17.4%
Be
6.00 · 13.0%
P
6.00 · 13.0%
Cl
2.00 · 4.3%
O
24.00 · 52.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8092
eV/atom
Corrected total energy
-316.0960
eV
Raw total energy
-299.2411
eV

Electronic Structure

Indirect band gap
5.3017
eV
Direct band gap
5.3017
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C3D4E12_0_spg218

Decomposition

Na4Be3P3ClO12

Computed at

2024-12-19 18:03:50

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: agm010963134).

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 agm010963134
data_agm010963134
_cell_length_a     8.53716
_cell_length_b     8.53716
_cell_length_c     8.53716
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       622.21463
_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
  Na1 Na 0.17991 0.17991 0.17991 1.00000
  Na2 Na 0.82009 0.82009 0.17991 1.00000
  Na3 Na 0.82009 0.17991 0.82009 1.00000
  Na4 Na 0.67991 0.67991 0.67991 1.00000
  Na5 Na 0.17991 0.82009 0.82009 1.00000
  Na6 Na 0.32009 0.32009 0.67991 1.00000
  Na7 Na 0.67991 0.32009 0.32009 1.00000
  Na8 Na 0.32009 0.67991 0.32009 1.00000
  Be1 Be 0.25000 0.00000 0.50000 1.00000
  Be2 Be 0.75000 0.00000 0.50000 1.00000
  Be3 Be 0.50000 0.25000 0.00000 1.00000
  Be4 Be 0.50000 0.75000 0.00000 1.00000
  Be5 Be 0.00000 0.50000 0.25000 1.00000
  Be6 Be 0.00000 0.50000 0.75000 1.00000
  P1 P 0.25000 0.50000 0.00000 1.00000
  P2 P 0.75000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.25000 0.50000 1.00000
  P4 P 0.00000 0.75000 0.50000 1.00000
  P5 P 0.50000 0.00000 0.25000 1.00000
  P6 P 0.50000 0.00000 0.75000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.50000 0.50000 1.00000
  O1 O 0.14231 0.14996 0.44878 1.00000
  O2 O 0.85769 0.85004 0.44878 1.00000
  O3 O 0.85769 0.14996 0.55122 1.00000
  O4 O 0.44878 0.14231 0.14996 1.00000
  O5 O 0.64996 0.64231 0.94878 1.00000
  O6 O 0.14231 0.85004 0.55122 1.00000
  O7 O 0.44878 0.85769 0.85004 1.00000
  O8 O 0.35004 0.35769 0.94878 1.00000
  O9 O 0.55122 0.85769 0.14996 1.00000
  O10 O 0.64996 0.35769 0.05122 1.00000
  O11 O 0.55122 0.14231 0.85004 1.00000
  O12 O 0.35004 0.64231 0.05122 1.00000
  O13 O 0.14996 0.44878 0.14231 1.00000
  O14 O 0.64231 0.94878 0.64996 1.00000
  O15 O 0.14996 0.55122 0.85769 1.00000
  O16 O 0.35769 0.05122 0.64996 1.00000
  O17 O 0.85004 0.55122 0.14231 1.00000
  O18 O 0.64231 0.05122 0.35004 1.00000
  O19 O 0.85004 0.44878 0.85769 1.00000
  O20 O 0.35769 0.94878 0.35004 1.00000
  O21 O 0.94878 0.64996 0.64231 1.00000
  O22 O 0.94878 0.35004 0.35769 1.00000
  O23 O 0.05122 0.35004 0.64231 1.00000
  O24 O 0.05122 0.64996 0.35769 1.00000
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