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AcSmTcO6

Alexandria ALEX

Alex-ID: agm005083234 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
AcSmTcO6
Alex-ID
agm005083234
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
144.44
ų
Cell a
5.6449
Å
Cell b
5.6447
Å
Cell c
5.2342
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSmTcO6
Ac
1.00 · 11.1%
Sm
1.00 · 11.1%
Tc
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
-2.9320
eV/atom
Corrected total energy
-75.3355
eV
Raw total energy
-71.1217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0532
eV
DOS at Fermi level
5.5705
Total magnetisation
1.0105
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Sm5(TcO6)2 Ac2TcO6 Ac(TcO4)3 Sm2O3

Computed at

2022-12-22 14:37:46.213120

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: agm005083234).

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 agm005083234
data_agm005083234
_cell_length_a     5.64487
_cell_length_b     5.64472
_cell_length_c     5.23418
_cell_angle_alpha  89.99637
_cell_angle_beta   89.99890
_cell_angle_gamma  59.99969
_cell_volume       144.43553
_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 0.99999 0.99999 0.99999 1.00000
  Sm1 Sm 0.66663 0.66666 0.49999 1.00000
  Tc1 Tc 0.33330 0.33334 0.49999 1.00000
  O1 O 0.04808 0.33578 0.28790 1.00000
  O2 O 0.33573 0.04808 0.71207 1.00000
  O3 O 0.61609 0.33576 0.71209 1.00000
  O4 O 0.04808 0.61614 0.71205 1.00000
  O5 O 0.33574 0.61616 0.28790 1.00000
  O6 O 0.61613 0.04813 0.28794 1.00000
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