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Ba2Sr(AcTe2)3

Alexandria ALEX

Alex-ID: agm004615002 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Sr(AcTe2)3
Alex-ID
agm004615002
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
473.37
ų
Cell a
4.7881
Å
Cell b
9.6790
Å
Cell c
10.8041
Å
α angle
103.83
°
β angle
102.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Sr(AcTe2)3
Ba
2.00 · 16.7%
Sr
1.00 · 8.3%
Ac
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-1.6183
eV/atom
Corrected total energy
-56.1297
eV
Raw total energy
-56.1297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

BaAc3Te4 SrTe BaTe

Computed at

2022-06-29 21:09:02.128305

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: agm004615002).

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 agm004615002
data_agm004615002
_cell_length_a     4.78810
_cell_length_b     9.67904
_cell_length_c     10.80405
_cell_angle_alpha  103.82533
_cell_angle_beta   102.80234
_cell_angle_gamma  90.00000
_cell_volume       473.37113
_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 0.83361 0.66697 0.66723 1.00000
  Ba2 Ba 0.16639 0.33303 0.33277 1.00000
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Ac1 Ac 0.50000 0.50000 0.00000 1.00000
  Ac2 Ac 0.83127 0.16622 0.66254 1.00000
  Ac3 Ac 0.16873 0.83378 0.33746 1.00000
  Te1 Te 0.33507 0.92633 0.67015 1.00000
  Te2 Te 0.66370 0.58977 0.32741 1.00000
  Te3 Te 0.66493 0.07367 0.32985 1.00000
  Te4 Te 0.99613 0.24662 0.99226 1.00000
  Te5 Te 0.00387 0.75338 0.00774 1.00000
  Te6 Te 0.33630 0.41023 0.67259 1.00000
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