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BaCaAl3P2(HO7)2

Alexandria ALEX

Alex-ID: agm005277282 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
BaCaAl3P2(HO7)2
Alex-ID
agm005277282
Elements
6
Sites
23
Space group
Cm (#8)
Crystal system
monoclinic
Volume
273.34
ų
Cell a
7.3200
Å
Cell b
7.3200
Å
Cell c
7.1903
Å
α angle
62.33
°
β angle
62.33
°
γ angle
56.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCaAl3P2(HO7)2
Ba
1.00 · 4.3%
Ca
1.00 · 4.3%
Al
3.00 · 13.0%
P
2.00 · 8.7%
H
2.00 · 8.7%
O
14.00 · 60.9%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
-2.7757
eV/atom
Corrected total energy
-165.7157
eV
Raw total energy
-155.8837
eV

Electronic Structure

Indirect band gap
0.1296
eV
Direct band gap
0.1774
eV
DOS at Fermi level
3.5163
Total magnetisation
1.0339
μB

Additional Information

Prototype ID

ABC2D2E3F14_4_spg8

Decomposition

Ba2P2O7 Ca5P3HO13 AlHO2 Al2O3 BaO10 AlPO4

Computed at

2023-05-09 08:01:49.505733

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: agm005277282).

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 agm005277282
data_agm005277282
_cell_length_a     7.32000
_cell_length_b     7.32000
_cell_length_c     7.19033
_cell_angle_alpha  62.33487
_cell_angle_beta   62.33487
_cell_angle_gamma  56.62029
_cell_volume       273.34372
_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 0.01133 0.01133 0.97870 1.00000
  Ca1 Ca 0.51404 0.51404 0.52566 1.00000
  Al1 Al 0.01996 0.01996 0.52206 1.00000
  Al2 Al 0.98668 0.48350 0.50120 1.00000
  Al3 Al 0.48350 0.98668 0.50120 1.00000
  P1 P 0.28546 0.28546 0.11577 1.00000
  P2 P 0.72796 0.72796 0.88110 1.00000
  H1 H 0.28315 0.28315 0.70049 1.00000
  H2 H 0.72980 0.72980 0.26815 1.00000
  O1 O 0.35169 0.35169 0.86824 1.00000
  O2 O 0.64341 0.64341 0.12959 1.00000
  O3 O 0.14391 0.14391 0.21386 1.00000
  O4 O 0.86460 0.86460 0.81116 1.00000
  O5 O 0.50017 0.13806 0.20365 1.00000
  O6 O 0.13806 0.50017 0.20365 1.00000
  O7 O 0.88291 0.52249 0.77841 1.00000
  O8 O 0.52249 0.88291 0.77841 1.00000
  O9 O 0.28737 0.28737 0.55831 1.00000
  O10 O 0.72627 0.72627 0.40975 1.00000
  O11 O 0.01912 0.81503 0.41601 1.00000
  O12 O 0.81503 0.01912 0.41601 1.00000
  O13 O 0.27958 0.87582 0.59110 1.00000
  O14 O 0.87582 0.27958 0.59110 1.00000
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