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MgPaAlO6

Alexandria ALEX

Alex-ID: agm005100998 · Space group: P4_2nm (#102)

Basic Information

Formula
MgPaAlO6
Alex-ID
agm005100998
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
214.84
ų
Cell a
4.7469
Å
Cell b
4.7469
Å
Cell c
9.5344
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgPaAlO6
Mg
2.00 · 11.1%
Pa
2.00 · 11.1%
Al
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2505
eV/atom
Formation energy
-3.0395
eV/atom
Corrected total energy
-143.8875
eV
Raw total energy
-135.4600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
12.8108
Total magnetisation
3.5220
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

PaAlO4 MgAl2O4 MgPa2O6 MgO8

Computed at

2022-08-09 13:45:57.027738

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: agm005100998).

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 agm005100998
data_agm005100998
_cell_length_a     4.74695
_cell_length_b     4.74695
_cell_length_c     9.53438
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.84316
_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
  Mg1 Mg 0.50000 0.50000 0.50205 1.00000
  Mg2 Mg 0.00000 0.00000 0.00205 1.00000
  Pa1 Pa 0.50000 0.50000 0.16750 1.00000
  Pa2 Pa 0.00000 0.00000 0.66750 1.00000
  Al1 Al 0.50000 0.50000 0.83183 1.00000
  Al2 Al 0.00000 0.00000 0.33183 1.00000
  O1 O 0.19255 0.80745 0.48061 1.00000
  O2 O 0.80745 0.19255 0.48061 1.00000
  O3 O 0.30745 0.30745 0.98061 1.00000
  O4 O 0.69255 0.69255 0.98061 1.00000
  O5 O 0.18657 0.81343 0.17809 1.00000
  O6 O 0.81343 0.18657 0.17809 1.00000
  O7 O 0.31343 0.31343 0.67809 1.00000
  O8 O 0.68657 0.68657 0.67809 1.00000
  O9 O 0.78500 0.21500 0.84061 1.00000
  O10 O 0.21500 0.78500 0.84061 1.00000
  O11 O 0.71500 0.71500 0.34061 1.00000
  O12 O 0.28500 0.28500 0.34061 1.00000
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