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Ba2SrTm2Pb5

Alexandria ALEX

Alex-ID: agm005144477 · Space group: P4/mbm (#127)

Basic Information

Formula
Ba2SrTm2Pb5
Alex-ID
agm005144477
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
688.65
ų
Cell a
4.7774
Å
Cell b
12.0061
Å
Cell c
12.0061
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrTm2Pb5
Ba
4.00 · 20.0%
Sr
2.00 · 10.0%
Tm
4.00 · 20.0%
Pb
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-0.4187
eV/atom
Corrected total energy
-74.4133
eV
Raw total energy
-74.4133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
10.6843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Ba3Pb5 Tm5Pb4 Sr2Tm3Pb4 BaPb

Computed at

2022-07-15 05:41:26.839142

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: agm005144477).

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 agm005144477
data_agm005144477
_cell_length_a     4.77742
_cell_length_b     12.00610
_cell_length_c     12.00610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       688.64802
_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 0.67831 0.17831 1.00000
  Ba2 Ba 0.00000 0.32169 0.82169 1.00000
  Ba3 Ba 0.00000 0.17831 0.32169 1.00000
  Ba4 Ba 0.00000 0.82169 0.67831 1.00000
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.12018 0.62018 1.00000
  Tm2 Tm 0.00000 0.87982 0.37982 1.00000
  Tm3 Tm 0.00000 0.62018 0.87982 1.00000
  Tm4 Tm 0.00000 0.37982 0.12018 1.00000
  Pb1 Pb 0.50000 0.20802 0.06869 1.00000
  Pb2 Pb 0.50000 0.79198 0.93131 1.00000
  Pb3 Pb 0.50000 0.06869 0.79198 1.00000
  Pb4 Pb 0.50000 0.70802 0.43131 1.00000
  Pb5 Pb 0.50000 0.93131 0.20802 1.00000
  Pb6 Pb 0.50000 0.29198 0.56869 1.00000
  Pb7 Pb 0.50000 0.56869 0.70802 1.00000
  Pb8 Pb 0.50000 0.43131 0.29198 1.00000
  Pb9 Pb 0.50000 0.50000 0.00000 1.00000
  Pb10 Pb 0.50000 0.00000 0.50000 1.00000
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