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Ti4MnCdCoRhO12

Alexandria ALEX

Alex-ID: agm010489332 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ti4MnCdCoRhO12
Alex-ID
agm010489332
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
225.90
ų
Cell a
5.1726
Å
Cell b
5.6815
Å
Cell c
9.2308
Å
α angle
70.12
°
β angle
106.19
°
γ angle
116.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4MnCdCoRhO12
Ti
4.00 · 20.0%
Mn
1.00 · 5.0%
Cd
1.00 · 5.0%
Co
1.00 · 5.0%
Rh
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-2.6110
eV/atom
Corrected total energy
-167.8673
eV
Raw total energy
-155.8849
eV

Electronic Structure

Indirect band gap
0.4083
eV
Direct band gap
0.4761
eV
DOS at Fermi level
0.0310
Total magnetisation
9.0090
μB

Additional Information

Prototype ID

ABCDE4F12_2_spg1

Decomposition

Cd(RhO2)2 TiCdO3 TiO2 Ti2CoO5 TiMnO3 Rh

Computed at

2024-07-19 09:20:23.449071

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: agm010489332).

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 agm010489332
data_agm010489332
_cell_length_a     5.17261
_cell_length_b     5.68154
_cell_length_c     9.23076
_cell_angle_alpha  70.11944
_cell_angle_beta   106.18860
_cell_angle_gamma  116.38109
_cell_volume       225.90157
_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
  Ti1 Ti 0.27601 0.12937 0.42734 1.00000
  Ti2 Ti 0.78189 0.62919 0.92551 1.00000
  Ti3 Ti 0.22158 0.36640 0.07228 1.00000
  Ti4 Ti 0.71588 0.86088 0.57520 1.00000
  Mn1 Mn 0.46277 0.10057 0.82606 1.00000
  Cd1 Cd 0.95600 0.59518 0.31725 1.00000
  Co1 Co 0.53817 0.89651 0.17567 1.00000
  Rh1 Rh 0.01422 0.36101 0.67752 1.00000
  O1 O 0.77990 0.54968 0.71885 1.00000
  O2 O 0.29289 0.06439 0.21589 1.00000
  O3 O 0.31348 0.75538 0.52352 1.00000
  O4 O 0.80595 0.24496 0.02869 1.00000
  O5 O 0.32001 0.37770 0.88571 1.00000
  O6 O 0.83017 0.90113 0.38466 1.00000
  O7 O 0.71871 0.93180 0.78221 1.00000
  O8 O 0.26362 0.45473 0.28235 1.00000
  O9 O 0.18868 0.75699 0.98216 1.00000
  O10 O 0.69063 0.25240 0.49197 1.00000
  O11 O 0.17284 0.13124 0.61061 1.00000
  O12 O 0.65661 0.64048 0.09653 1.00000
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