MgTi2(PO5)2

Alexandria ALEX

Alex-ID: agm005282273 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula

MgTi2(PO5)2

Alex-ID

agm005282273

Elements

Sites

Space group

Fdd2 (#43)

Crystal system

orthorhombic

Volume

368.66

Å³

Cell a

10.4821

Cell b

9.6271

Cell c

6.7043

α angle

77.58

β angle

63.76

γ angle

38.66

Composition

Element Composition (atomic fraction)

Composition Info

Formula

MgTi2(PO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0802

eV/atom

Formation energy

-3.0717

eV/atom

Corrected total energy

-247.7236

Raw total energy

-233.6778

Electronic Structure

Indirect band gap

2.9537

Direct band gap

2.9558

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D10_98_spg43

Decomposition

MgTi2(PO5)2

Computed at

2023-05-14 06:32:52.560293

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: agm005282273).

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 agm005282273
data_agm005282273
_cell_length_a     10.48213
_cell_length_b     9.62708
_cell_length_c     6.70428
_cell_angle_alpha  77.58468
_cell_angle_beta   63.75998
_cell_angle_gamma  38.65534
_cell_volume       368.65553
_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 0.48671 0.01329 0.01329 1.00000
  Mg2 Mg 0.23671 0.76329 0.76329 1.00000
  Ti1 Ti 0.92603 0.39335 0.31208 1.00000
  Ti2 Ti 0.36853 0.31208 0.39335 1.00000
  Ti3 Ti 0.85665 0.32397 0.88147 1.00000
  Ti4 Ti 0.93792 0.88147 0.32397 1.00000
  P1 P 0.03365 0.59216 0.94350 1.00000
  P2 P 0.65784 0.21635 0.81931 1.00000
  P3 P 0.43069 0.94350 0.59216 1.00000
  P4 P 0.30650 0.81931 0.21635 1.00000
  O1 O 0.62715 0.70595 0.42933 1.00000
  O2 O 0.64973 0.13972 0.33455 1.00000
  O3 O 0.28784 0.75089 0.44187 1.00000
  O4 O 0.82067 0.01242 0.62285 1.00000
  O5 O 0.22460 0.00098 0.73541 1.00000
  O6 O 0.37095 0.11063 0.42052 1.00000
  O7 O 0.11028 0.60027 0.37400 1.00000
  O8 O 0.87600 0.33455 0.13972 1.00000
  O9 O 0.91545 0.37400 0.60027 1.00000
  O10 O 0.24902 0.02540 0.21099 1.00000
  O11 O 0.23758 0.42933 0.70595 1.00000
  O12 O 0.51459 0.21099 0.02540 1.00000
  O13 O 0.03901 0.73541 0.00098 1.00000
  O14 O 0.13937 0.87905 0.15209 1.00000
  O15 O 0.09791 0.42052 0.11063 1.00000
  O16 O 0.82948 0.15209 0.87905 1.00000
  O17 O 0.80813 0.73060 0.96216 1.00000
  O18 O 0.51940 0.44187 0.75089 1.00000
  O19 O 0.54405 0.62285 0.01242 1.00000
  O20 O 0.49911 0.96216 0.73060 1.00000

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