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Ba2PaTe5Pb

Alexandria ALEX

Alex-ID: agm005160804 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2PaTe5Pb
Alex-ID
agm005160804
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
732.88
ų
Cell a
4.7000
Å
Cell b
10.2297
Å
Cell c
15.6618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PaTe5Pb
Ba
4.00 · 22.2%
Pa
2.00 · 11.1%
Te
10.00 · 55.6%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-1.1021
eV/atom
Corrected total energy
-85.3596
eV
Raw total energy
-85.3596
eV

Electronic Structure

Indirect band gap
0.1060
eV
Direct band gap
0.1060
eV
DOS at Fermi level
9.2630
Total magnetisation
2.0087
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

BaPa2Te5 BaTe TePb

Computed at

2023-01-19 13:51:15.077101

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: agm005160804).

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 agm005160804
data_agm005160804
_cell_length_a     4.70002
_cell_length_b     10.22974
_cell_length_c     15.66177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.28077
_cell_volume       732.87835
_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 0.86615 0.73229 0.80231 1.00000
  Ba2 Ba 0.08834 0.17669 0.65640 1.00000
  Ba3 Ba 0.13385 0.26771 0.30231 1.00000
  Ba4 Ba 0.91166 0.82331 0.15640 1.00000
  Pa1 Pa 0.77542 0.55084 0.53004 1.00000
  Pa2 Pa 0.22458 0.44916 0.03004 1.00000
  Te1 Te 0.37553 0.75106 0.98826 1.00000
  Te2 Te 0.70204 0.40408 0.90017 1.00000
  Te3 Te 0.49214 0.98428 0.75971 1.00000
  Te4 Te 0.26534 0.53068 0.66445 1.00000
  Te5 Te 0.92342 0.84684 0.57454 1.00000
  Te6 Te 0.62447 0.24894 0.48826 1.00000
  Te7 Te 0.29796 0.59592 0.40017 1.00000
  Te8 Te 0.50786 0.01572 0.25971 1.00000
  Te9 Te 0.73466 0.46932 0.16445 1.00000
  Te10 Te 0.07658 0.15316 0.07454 1.00000
  Pb1 Pb 0.54809 0.09619 0.94809 1.00000
  Pb2 Pb 0.45191 0.90381 0.44809 1.00000
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