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Tc3PdO12

Alexandria ALEX

Alex-ID: agm079849009 · Space group: P1 (#1)

Basic Information

Formula
Tc3PdO12
Alex-ID
agm079849009
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
348.67
ų
Cell a
6.8355
Å
Cell b
6.4106
Å
Cell c
8.1640
Å
α angle
99.54
°
β angle
92.21
°
γ angle
81.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc3PdO12
Tc
3.00 · 18.8%
Pd
1.00 · 6.3%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-1.6004
eV/atom
Corrected total energy
-121.3950
eV
Raw total energy
-112.9675
eV

Electronic Structure

Indirect band gap
0.2522
eV
Direct band gap
0.2632
eV
DOS at Fermi level
3.5708
Total magnetisation
1.0798
μB

Additional Information

Prototype ID

AB3C12_477_spg1

Decomposition

Tc2O7 Pd2O3

Computed at

2025-02-26 08:55:29

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: agm079849009).

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 agm079849009
data_agm079849009
_cell_length_a     6.83547
_cell_length_b     6.41059
_cell_length_c     8.16400
_cell_angle_alpha  99.54227
_cell_angle_beta   92.20790
_cell_angle_gamma  81.26573
_cell_volume       348.66815
_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
  Tc1 Tc 0.61206 0.93643 0.56856 1.00000
  Tc2 Tc 0.41645 0.51095 0.93267 1.00000
  Tc3 Tc 0.13164 0.40318 0.34728 1.00000
  Pd1 Pd 0.65007 0.27200 0.27024 1.00000
  O1 O 0.51475 0.42566 0.73759 1.00000
  O2 O 0.60507 0.43338 0.08894 1.00000
  O3 O 0.10713 0.42673 0.55683 1.00000
  O4 O 0.11984 0.65519 0.30053 1.00000
  O5 O 0.71040 0.95977 0.76579 1.00000
  O6 O 0.35934 0.98578 0.57756 1.00000
  O7 O 0.94185 0.26904 0.24088 1.00000
  O8 O 0.36376 0.24498 0.28243 1.00000
  O9 O 0.36059 0.78464 0.96612 1.00000
  O10 O 0.20644 0.40015 0.94742 1.00000
  O11 O 0.68005 0.67836 0.46724 1.00000
  O12 O 0.72057 0.11375 0.44991 1.00000
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