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Ti4MnFeCoPdO12

Alexandria ALEX

Alex-ID: agm010443576 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ti4MnFeCoPdO12
Alex-ID
agm010443576
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
221.77
ų
Cell a
5.1625
Å
Cell b
5.6377
Å
Cell c
8.9526
Å
α angle
105.73
°
β angle
89.79
°
γ angle
116.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti4MnFeCoPdO12
Ti
4.00 · 20.0%
Mn
1.00 · 5.0%
Fe
1.00 · 5.0%
Co
1.00 · 5.0%
Pd
1.00 · 5.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
-2.6381
eV/atom
Corrected total energy
-173.7890
eV
Raw total energy
-159.0737
eV

Electronic Structure

Indirect band gap
0.5793
eV
Direct band gap
0.6114
eV
DOS at Fermi level
-0.2037
Total magnetisation
9.9996
μB

Additional Information

Prototype ID

ABCDE4F12_2_spg1

Decomposition

Mn(FeO2)2 Ti2CoO5 Mn2O3 TiO2 Pd PdO

Computed at

2024-07-11 21:38:37.116023

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: agm010443576).

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 agm010443576
data_agm010443576
_cell_length_a     5.16253
_cell_length_b     5.63770
_cell_length_c     8.95256
_cell_angle_alpha  105.73283
_cell_angle_beta   89.78542
_cell_angle_gamma  116.77536
_cell_volume       221.77398
_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 0.27909 0.56098 0.42704 1.00000
  Ti2 Ti 0.78432 0.56567 0.92755 1.00000
  Ti3 Ti 0.21950 0.43958 0.07324 1.00000
  Ti4 Ti 0.71623 0.43493 0.57250 1.00000
  Mn1 Mn 0.96511 0.92957 0.32168 1.00000
  Fe1 Fe 0.53253 0.06703 0.17357 1.00000
  Co1 Co 0.46562 0.93649 0.82496 1.00000
  Pd1 Pd 0.02524 0.05178 0.67721 1.00000
  O1 O 0.75748 0.26851 0.72088 1.00000
  O2 O 0.27617 0.26928 0.21674 1.00000
  O3 O 0.30994 0.26682 0.52012 1.00000
  O4 O 0.80942 0.27424 0.02439 1.00000
  O5 O 0.33592 0.26620 0.89568 1.00000
  O6 O 0.83286 0.26974 0.38994 1.00000
  O7 O 0.71602 0.73072 0.78302 1.00000
  O8 O 0.23839 0.73498 0.28255 1.00000
  O9 O 0.19540 0.73603 0.97261 1.00000
  O10 O 0.69195 0.72554 0.47250 1.00000
  O11 O 0.17907 0.72883 0.61556 1.00000
  O12 O 0.66977 0.74306 0.10828 1.00000
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