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AcFeTcO6

Alexandria ALEX

Alex-ID: agm005083229 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
AcFeTcO6
Alex-ID
agm005083229
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
127.94
ų
Cell a
5.2654
Å
Cell b
5.2654
Å
Cell c
5.3286
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcFeTcO6
Ac
1.00 · 11.1%
Fe
1.00 · 11.1%
Tc
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-2.4311
eV/atom
Corrected total energy
-74.5664
eV
Raw total energy
-67.6196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0337
eV
DOS at Fermi level
4.4813
Total magnetisation
6.0181
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

AcFeO3 Ac4Tc6O19 Ac(TcO4)3 Fe2O3

Computed at

2022-12-17 03:28:31.731984

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: agm005083229).

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 agm005083229
data_agm005083229
_cell_length_a     5.26543
_cell_length_b     5.26544
_cell_length_c     5.32855
_cell_angle_alpha  90.00171
_cell_angle_beta   89.99855
_cell_angle_gamma  59.99705
_cell_volume       127.93673
_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
  Ac1 Ac 0.99998 0.00002 0.99999 1.00000
  Fe1 Fe 0.66664 0.66667 0.49999 1.00000
  Tc1 Tc 0.33331 0.33335 0.49999 1.00000
  O1 O 0.01221 0.37241 0.29327 1.00000
  O2 O 0.37238 0.01224 0.70671 1.00000
  O3 O 0.61531 0.37243 0.70672 1.00000
  O4 O 0.01219 0.61536 0.70671 1.00000
  O5 O 0.37239 0.61535 0.29326 1.00000
  O6 O 0.61534 0.01223 0.29327 1.00000
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