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SrCrTcO6

Alexandria ALEX

Alex-ID: agm005083187 · Space group: P312 (#149)

Basic Information

Formula
SrCrTcO6
Alex-ID
agm005083187
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
125.68
ų
Cell a
5.2125
Å
Cell b
5.2103
Å
Cell c
5.3429
Å
α angle
89.95
°
β angle
89.98
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCrTcO6
Sr
1.00 · 11.1%
Cr
1.00 · 11.1%
Tc
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2836
eV/atom
Formation energy
-2.3394
eV/atom
Corrected total energy
-72.4825
eV
Raw total energy
-66.2558
eV

Electronic Structure

Indirect band gap
0.5769
eV
Direct band gap
0.8096
eV
DOS at Fermi level
-0.0686
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

SrO4 SrO10 CrTcO

Computed at

2022-12-17 02:19:17.930401

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: agm005083187).

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 agm005083187
data_agm005083187
_cell_length_a     5.21255
_cell_length_b     5.21030
_cell_length_c     5.34291
_cell_angle_alpha  89.95264
_cell_angle_beta   89.97560
_cell_angle_gamma  60.01315
_cell_volume       125.68335
_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
  Sr1 Sr 0.99994 0.00002 0.99999 1.00000
  Cr1 Cr 0.66676 0.66661 0.49999 1.00000
  Tc1 Tc 0.33321 0.33339 0.49998 1.00000
  O1 O 0.01242 0.37649 0.29866 1.00000
  O2 O 0.37618 0.01214 0.70111 1.00000
  O3 O 0.61131 0.37603 0.70118 1.00000
  O4 O 0.01241 0.61109 0.70132 1.00000
  O5 O 0.37619 0.61166 0.29887 1.00000
  O6 O 0.61132 0.01263 0.29881 1.00000
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