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HEAS Data Platform · Materials Science Database

Tb14SmPb

Alexandria ALEX

Alex-ID: agm005803199 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Tb14SmPb
Alex-ID
agm005803199
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
508.61
ų
Cell a
6.9582
Å
Cell b
6.9582
Å
Cell c
10.9013
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb14SmPb
Tb
14.00 · 87.5%
Sm
1.00 · 6.3%
Pb
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-0.0233
eV/atom
Corrected total energy
-73.6577
eV
Raw total energy
-73.6577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.0449
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

ABC14_10_spg38

Decomposition

Tb5Sm Tb5Pb3 Tb

Computed at

2023-07-19 04:14:49.887240

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: agm005803199).

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 agm005803199
data_agm005803199
_cell_length_a     6.95824
_cell_length_b     6.95824
_cell_length_c     10.90132
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.50283
_cell_volume       508.60731
_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 0.36353 0.63647 0.50000 1.00000
  Tb2 Tb 0.81285 0.18715 0.50000 1.00000
  Tb3 Tb 0.86525 0.54272 0.00000 1.00000
  Tb4 Tb 0.89259 0.70761 0.50000 1.00000
  Tb5 Tb 0.45728 0.13475 0.00000 1.00000
  Tb6 Tb 0.29239 0.10741 0.50000 1.00000
  Tb7 Tb 0.66447 0.91860 0.75555 1.00000
  Tb8 Tb 0.66447 0.91860 0.24445 1.00000
  Tb9 Tb 0.08140 0.33553 0.75555 1.00000
  Tb10 Tb 0.08140 0.33553 0.24445 1.00000
  Tb11 Tb 0.15584 0.84416 0.77971 1.00000
  Tb12 Tb 0.15584 0.84416 0.22029 1.00000
  Tb13 Tb 0.59185 0.40815 0.72332 1.00000
  Tb14 Tb 0.59185 0.40815 0.27668 1.00000
  Sm1 Sm 0.38963 0.61037 0.00000 1.00000
  Pb1 Pb 0.93938 0.06062 0.00000 1.00000
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