Mg2Cd(PO4)2

Alexandria ALEX

Alex-ID: agm019972032 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula

Mg2Cd(PO4)2

Alex-ID

agm019972032

Elements

Sites

Space group

P2_1/c (#14)

Crystal system

monoclinic

Volume

355.64

Å³

Cell a

5.1501

Cell b

8.7168

Cell c

9.2477

α angle

90.00

β angle

121.06

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg2Cd(PO4)2

4.00 · 15.4%

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

Energy & Stability

Energy above hull

0.0027

eV/atom

Formation energy

-2.7905

eV/atom

Corrected total energy

-181.7502

Raw total energy

-170.5135

Electronic Structure

Indirect band gap

3.8846

Direct band gap

3.9363

DOS at Fermi level

0.0000

Total magnetisation

-0.0001

μB

Additional Information

Prototype ID

AB2C2D8_27_spg14

Decomposition

Cd3(PO4)2 Mg3(PO4)2

Computed at

2024-12-29 01:23:04

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: agm019972032).

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 agm019972032
data_agm019972032
_cell_length_a     5.15012
_cell_length_b     8.71685
_cell_length_c     9.24768
_cell_angle_alpha  90.00000
_cell_angle_beta   121.05831
_cell_angle_gamma  90.00000
_cell_volume       355.63909
_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 0.98209 0.63794 0.89170 1.00000
  Mg2 Mg 0.01791 0.36206 0.10830 1.00000
  Mg3 Mg 0.01791 0.13794 0.60830 1.00000
  Mg4 Mg 0.98209 0.86206 0.39170 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  P1 P 0.68113 0.29831 0.70951 1.00000
  P2 P 0.31887 0.70169 0.29049 1.00000
  P3 P 0.31887 0.79831 0.79049 1.00000
  P4 P 0.68113 0.20169 0.20951 1.00000
  O1 O 0.34350 0.28550 0.65278 1.00000
  O2 O 0.65650 0.71450 0.34722 1.00000
  O3 O 0.65650 0.78550 0.84722 1.00000
  O4 O 0.34350 0.21450 0.15278 1.00000
  O5 O 0.84644 0.13947 0.76514 1.00000
  O6 O 0.15356 0.86053 0.23486 1.00000
  O7 O 0.15356 0.63947 0.73486 1.00000
  O8 O 0.84644 0.36053 0.26514 1.00000
  O9 O 0.83647 0.41645 0.85786 1.00000
  O10 O 0.16353 0.58355 0.14214 1.00000
  O11 O 0.16353 0.91645 0.64214 1.00000
  O12 O 0.83647 0.08355 0.35786 1.00000
  O13 O 0.72375 0.34013 0.56020 1.00000
  O14 O 0.27625 0.65987 0.43980 1.00000
  O15 O 0.27625 0.84013 0.93980 1.00000
  O16 O 0.72375 0.15987 0.06020 1.00000

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