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MgTi4CdCoNiO12

Alexandria ALEX

Alex-ID: agm010537293 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MgTi4CdCoNiO12
Alex-ID
agm010537293
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
218.54
ų
Cell a
5.1544
Å
Cell b
5.5914
Å
Cell c
9.2044
Å
α angle
69.48
°
β angle
106.12
°
γ angle
117.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTi4CdCoNiO12
Mg
1.00 · 5.0%
Ti
4.00 · 20.0%
Cd
1.00 · 5.0%
Co
1.00 · 5.0%
Ni
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
-2.7806
eV/atom
Corrected total energy
-162.1152
eV
Raw total energy
-149.6497
eV

Electronic Structure

Indirect band gap
2.5250
eV
Direct band gap
2.5259
eV
DOS at Fermi level
0.0000
Total magnetisation
5.0250
μB

Additional Information

Prototype ID

ABCDE4F12_2_spg1

Decomposition

MgTi2O5 TiCdO3 Ti(CoO2)2 Ti(NiO2)2

Computed at

2024-05-30 21:25:59.486941

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: agm010537293).

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 agm010537293
data_agm010537293
_cell_length_a     5.15443
_cell_length_b     5.59142
_cell_length_c     9.20435
_cell_angle_alpha  69.48152
_cell_angle_beta   106.12111
_cell_angle_gamma  117.32544
_cell_volume       218.53793
_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 0.46857 0.11366 0.82245 1.00000
  Ti1 Ti 0.27420 0.13092 0.43271 1.00000
  Ti2 Ti 0.78963 0.63969 0.92206 1.00000
  Ti3 Ti 0.22262 0.36139 0.06789 1.00000
  Ti4 Ti 0.70837 0.85819 0.57592 1.00000
  Cd1 Cd 0.95168 0.58994 0.31716 1.00000
  Co1 Co 0.53802 0.89554 0.17441 1.00000
  Ni1 Ni 0.02435 0.37202 0.68015 1.00000
  O1 O 0.76923 0.54287 0.71953 1.00000
  O2 O 0.28787 0.05611 0.21711 1.00000
  O3 O 0.29807 0.73473 0.53553 1.00000
  O4 O 0.80468 0.24267 0.02468 1.00000
  O5 O 0.32170 0.36870 0.88483 1.00000
  O6 O 0.82381 0.89723 0.38772 1.00000
  O7 O 0.73324 0.95710 0.78213 1.00000
  O8 O 0.26597 0.45736 0.28111 1.00000
  O9 O 0.19796 0.76576 0.97349 1.00000
  O10 O 0.68618 0.24593 0.49324 1.00000
  O11 O 0.17363 0.12954 0.61398 1.00000
  O12 O 0.66022 0.64063 0.09390 1.00000
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