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BaSc2TcO8

Alexandria ALEX

Alex-ID: agm004902913 · Space group: P2/m (#10)

Basic Information

Formula
BaSc2TcO8
Alex-ID
agm004902913
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
162.70
ų
Cell a
4.9865
Å
Cell b
4.6004
Å
Cell c
7.0926
Å
α angle
89.91
°
β angle
89.97
°
γ angle
89.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSc2TcO8
Ba
1.00 · 8.3%
Sc
2.00 · 16.7%
Tc
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2920
eV/atom
Formation energy
-2.7004
eV/atom
Corrected total energy
-97.0218
eV
Raw total energy
-91.4034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
1.6938
Total magnetisation
-0.2022
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

BaSc2O4 BaO4 Ba(TcO4)2 Sc2O3

Computed at

2023-01-07 18:06:40.487608

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: agm004902913).

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 agm004902913
data_agm004902913
_cell_length_a     4.98647
_cell_length_b     4.60037
_cell_length_c     7.09256
_cell_angle_alpha  89.91472
_cell_angle_beta   89.96855
_cell_angle_gamma  89.79595
_cell_volume       162.69952
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50002 0.49981 0.77373 1.00000
  Sc2 Sc 0.49998 0.50019 0.22627 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  O1 O 0.16159 0.76745 0.18611 1.00000
  O2 O 0.68501 0.73701 0.99970 1.00000
  O3 O 0.83742 0.23156 0.18574 1.00000
  O4 O 0.83841 0.23255 0.81389 1.00000
  O5 O 0.31499 0.26299 0.00030 1.00000
  O6 O 0.16258 0.76844 0.81426 1.00000
  O7 O 0.52706 0.71984 0.49990 1.00000
  O8 O 0.47294 0.28016 0.50010 1.00000
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