PmMg(SbO4)2

Alexandria ALEX

Alex-ID: agm004897239 · Space group: I-4 (#82)

Alexandria Database API

Basic Information

Formula

PmMg(SbO4)2

Alex-ID

agm004897239

Elements

Sites

Space group

I-4 (#82)

Crystal system

tetragonal

Volume

152.96

Å³

Cell a

5.2509

Cell b

5.2509

Cell c

6.6755

α angle

113.16

β angle

113.16

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

PmMg(SbO4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

Energy & Stability

Energy above hull

0.2160

eV/atom

Formation energy

-2.3078

eV/atom

Corrected total energy

-81.9489

Raw total energy

-76.3306

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

7.3469

Total magnetisation

1.0426

μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

Mg4Sb2O9 PmSbO4 Mg(SbO3)2 PmO8

Computed at

2023-01-04 09:45:45.371507

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: agm004897239).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm004897239
data_agm004897239
_cell_length_a     5.25085
_cell_length_b     5.25085
_cell_length_c     6.67546
_cell_angle_alpha  113.15967
_cell_angle_beta   113.15967
_cell_angle_gamma  90.00000
_cell_volume       152.95589
_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
  Pm1 Pm 0.75000 0.25000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.25000 0.75000 0.50000 1.00000
  O1 O 0.78473 0.83902 0.17325 1.00000
  O2 O 0.38852 0.33423 0.17325 1.00000
  O3 O 0.59053 0.65901 0.68750 1.00000
  O4 O 0.09696 0.02849 0.68750 1.00000
  O5 O 0.97151 0.40947 0.31250 1.00000
  O6 O 0.34099 0.90304 0.31250 1.00000
  O7 O 0.16098 0.61148 0.82675 1.00000
  O8 O 0.66577 0.21527 0.82675 1.00000

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