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Mg14TiCuO16

Alexandria ALEX

Alex-ID: agm005282269 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Mg14TiCuO16
Alex-ID
agm005282269
Elements
4
Sites
32
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
313.02
ų
Cell a
8.5755
Å
Cell b
8.6143
Å
Cell c
4.2373
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg14TiCuO16
Mg
14.00 · 43.8%
Ti
1.00 · 3.1%
Cu
1.00 · 3.1%
O
16.00 · 50.0%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-2.9040
eV/atom
Corrected total energy
-206.6373
eV
Raw total energy
-195.4006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1605
eV
DOS at Fermi level
2.6426
Total magnetisation
0.9760
μB

Additional Information

Prototype ID

ABC14D16_0_spg47

Decomposition

Mg2TiO4 MgO Cu

Computed at

2024-10-06 23:20:40

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: agm005282269).

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 agm005282269
data_agm005282269
_cell_length_a     8.57552
_cell_length_b     8.61432
_cell_length_c     4.23732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       313.02039
_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 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Mg3 Mg 0.00000 0.24053 0.50000 1.00000
  Mg4 Mg 0.00000 0.75947 0.50000 1.00000
  Mg5 Mg 0.50000 0.24777 0.50000 1.00000
  Mg6 Mg 0.50000 0.75223 0.50000 1.00000
  Mg7 Mg 0.24745 0.00000 0.50000 1.00000
  Mg8 Mg 0.25261 0.50000 0.50000 1.00000
  Mg9 Mg 0.75255 0.00000 0.50000 1.00000
  Mg10 Mg 0.74739 0.50000 0.50000 1.00000
  Mg11 Mg 0.25060 0.24281 0.00000 1.00000
  Mg12 Mg 0.25060 0.75719 0.00000 1.00000
  Mg13 Mg 0.74940 0.24281 0.00000 1.00000
  Mg14 Mg 0.74940 0.75719 0.00000 1.00000
  Ti1 Ti 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.26513 0.00000 0.00000 1.00000
  O2 O 0.24757 0.50000 0.00000 1.00000
  O3 O 0.73487 0.00000 0.00000 1.00000
  O4 O 0.75243 0.50000 0.00000 1.00000
  O5 O 0.24832 0.25078 0.50000 1.00000
  O6 O 0.24832 0.74922 0.50000 1.00000
  O7 O 0.75168 0.25078 0.50000 1.00000
  O8 O 0.75168 0.74922 0.50000 1.00000
  O9 O 0.00000 0.00000 0.50000 1.00000
  O10 O 0.00000 0.50000 0.50000 1.00000
  O11 O 0.50000 0.00000 0.50000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.00000 0.26976 0.00000 1.00000
  O14 O 0.00000 0.73024 0.00000 1.00000
  O15 O 0.50000 0.25476 0.00000 1.00000
  O16 O 0.50000 0.74524 0.00000 1.00000
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