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BaTmPb

Alexandria ALEX

Alex-ID: agm003604153 · Space group: P4/nmm (#129)

Basic Information

Formula
BaTmPb
Alex-ID
agm003604153
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
228.09
ų
Cell a
5.0341
Å
Cell b
5.0345
Å
Cell c
8.9998
Å
α angle
90.02
°
β angle
90.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTmPb
Ba
2.00 · 33.3%
Tm
2.00 · 33.3%
Pb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.4315
eV/atom
Corrected total energy
-22.7944
eV
Raw total energy
-22.7944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.0402
Total magnetisation
2.0360
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

Ba2Pb Tm5Pb3 Tm

Computed at

2022-03-06 04:59:44.012449

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: agm003604153).

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 agm003604153
data_agm003604153
_cell_length_a     5.03407
_cell_length_b     5.03446
_cell_length_c     8.99985
_cell_angle_alpha  90.01503
_cell_angle_beta   90.01928
_cell_angle_gamma  90.00014
_cell_volume       228.09054
_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 0.81337 0.86628 0.57129 1.00000
  Ba2 Ba 0.31380 0.36665 0.26791 1.00000
  Tm1 Tm 0.81357 0.36649 0.91961 1.00000
  Tm2 Tm 0.31361 0.86645 0.91960 1.00000
  Pb1 Pb 0.81379 0.86666 0.14511 1.00000
  Pb2 Pb 0.31338 0.36630 0.69410 1.00000
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