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Tb2Pm2Pb2O

Alexandria ALEX

Alex-ID: agm024371407 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb2Pm2Pb2O
Alex-ID
agm024371407
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
187.36
ų
Cell a
9.2225
Å
Cell b
9.2225
Å
Cell c
9.2225
Å
α angle
150.71
°
β angle
150.71
°
γ angle
41.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pm2Pb2O
Tb
2.00 · 28.6%
Pm
2.00 · 28.6%
Pb
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-1.3139
eV/atom
Corrected total energy
-40.3379
eV
Raw total energy
-39.6356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
6.5694
Total magnetisation
0.9654
μB

Additional Information

Prototype ID

AB2C2D2_132_spg139

Decomposition

Tb2(PmPb)3 Tb2O3

Computed at

2025-05-07 19:43:17

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: agm024371407).

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 agm024371407
data_agm024371407
_cell_length_a     9.22250
_cell_length_b     9.22250
_cell_length_c     9.22250
_cell_angle_alpha  150.70567
_cell_angle_beta   150.70567
_cell_angle_gamma  41.90653
_cell_volume       187.35848
_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
  Tb1 Tb 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.17289 0.17289 0.00000 1.00000
  Pm2 Pm 0.82711 0.82711 1.00000 1.00000
  Pb1 Pb 0.36227 0.36227 0.00000 1.00000
  Pb2 Pb 0.63773 0.63773 0.00000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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