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Ba4Sm2Tl2O11

Alexandria ALEX

Alex-ID: agm009200645 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Ba4Sm2Tl2O11
Alex-ID
agm009200645
Elements
4
Sites
19
Space group
Pm (#6)
Crystal system
monoclinic
Volume
349.11
ų
Cell a
9.0021
Å
Cell b
6.2285
Å
Cell c
6.2264
Å
α angle
90.04
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Sm2Tl2O11
Ba
4.00 · 21.1%
Sm
2.00 · 10.5%
Tl
2.00 · 10.5%
O
11.00 · 57.9%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
-2.5260
eV/atom
Corrected total energy
-124.4046
eV
Raw total energy
-116.6794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
10.7430
Total magnetisation
1.9799
μB

Additional Information

Prototype ID

A2B2C4D11_14_spg123

Decomposition

BaSm2O4 BaO3 BaO Ba2Tl2O5

Computed at

2024-03-07 09:29:20.114715

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: agm009200645).

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 agm009200645
data_agm009200645
_cell_length_a     9.00215
_cell_length_b     6.22845
_cell_length_c     6.22640
_cell_angle_alpha  90.03621
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       349.11086
_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 0.50850 0.46907 1.00000
  Ba2 Ba 0.00000 0.97210 0.97407 1.00000
  Ba3 Ba 0.50000 0.49417 0.51241 1.00000
  Ba4 Ba 0.50000 0.01748 0.01684 1.00000
  Sm1 Sm 0.74886 0.00336 0.49382 1.00000
  Sm2 Sm 0.25114 0.00336 0.49382 1.00000
  Tl1 Tl 0.23299 0.48861 0.99235 1.00000
  Tl2 Tl 0.76701 0.48861 0.99235 1.00000
  O1 O 0.21608 0.72134 0.72884 1.00000
  O2 O 0.78111 0.76510 0.21418 1.00000
  O3 O 0.68778 0.27788 0.25220 1.00000
  O4 O 0.31273 0.24530 0.76437 1.00000
  O5 O 0.31222 0.27788 0.25220 1.00000
  O6 O 0.68727 0.24530 0.76437 1.00000
  O7 O 0.78392 0.72134 0.72884 1.00000
  O8 O 0.21889 0.76510 0.21418 1.00000
  O9 O 0.00000 0.38751 0.03894 1.00000
  O10 O 0.00000 0.07430 0.51724 1.00000
  O11 O 0.50000 0.92616 0.48188 1.00000
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