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BaMgAl3P2(HO7)2

Alexandria ALEX

Alex-ID: agm005268155 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
BaMgAl3P2(HO7)2
Alex-ID
agm005268155
Elements
6
Sites
23
Space group
Cm (#8)
Crystal system
monoclinic
Volume
319.18
ų
Cell a
6.3397
Å
Cell b
6.3397
Å
Cell c
9.3334
Å
α angle
72.88
°
β angle
72.88
°
γ angle
65.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMgAl3P2(HO7)2
Ba
1.00 · 4.3%
Mg
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
0.2445
eV/atom
Formation energy
-2.5932
eV/atom
Corrected total energy
-161.1122
eV
Raw total energy
-151.2801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0492
eV
DOS at Fermi level
5.9205
Total magnetisation
1.0317
μB

Additional Information

Prototype ID

ABC2D2E3F14_5_spg8

Decomposition

Ba2P2O7 BaMg2(PO4)2 AlHO2 Al2O3 BaO10 AlPO4

Computed at

2023-05-09 11:00:50.702809

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: agm005268155).

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 agm005268155
data_agm005268155
_cell_length_a     6.33974
_cell_length_b     6.33974
_cell_length_c     9.33337
_cell_angle_alpha  72.88207
_cell_angle_beta   72.88207
_cell_angle_gamma  65.24701
_cell_volume       319.18280
_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 0.00022 0.00022 0.00594 1.00000
  Mg1 Mg 0.25280 0.25280 0.33779 1.00000
  Al1 Al 0.98200 0.98200 0.52373 1.00000
  Al2 Al 0.46177 0.90430 0.59340 1.00000
  Al3 Al 0.90430 0.46177 0.59340 1.00000
  P1 P 0.75747 0.75747 0.83178 1.00000
  P2 P 0.34148 0.34148 0.05880 1.00000
  H1 H 0.50848 0.50848 0.73424 1.00000
  H2 H 0.35275 0.35275 0.59503 1.00000
  O1 O 0.74362 0.74362 0.99649 1.00000
  O2 O 0.39506 0.39506 0.88773 1.00000
  O3 O 0.91273 0.91273 0.72935 1.00000
  O4 O 0.18578 0.18578 0.13581 1.00000
  O5 O 0.88761 0.50666 0.78256 1.00000
  O6 O 0.50666 0.88761 0.78256 1.00000
  O7 O 0.55616 0.20645 0.14439 1.00000
  O8 O 0.20645 0.55616 0.14439 1.00000
  O9 O 0.57811 0.57811 0.62642 1.00000
  O10 O 0.27315 0.27315 0.56538 1.00000
  O11 O 0.28948 0.92433 0.46866 1.00000
  O12 O 0.92433 0.28948 0.46866 1.00000
  O13 O 0.95688 0.73218 0.46584 1.00000
  O14 O 0.73218 0.95688 0.46584 1.00000
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