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Tb(MgPb)3

Alexandria ALEX

Alex-ID: agm005993147 · Space group: Cmmm (#65)

Basic Information

Formula
Tb(MgPb)3
Alex-ID
agm005993147
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
384.29
ų
Cell a
7.4220
Å
Cell b
7.4220
Å
Cell c
6.9882
Å
α angle
90.19
°
β angle
90.19
°
γ angle
93.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(MgPb)3
Tb
2.00 · 14.3%
Mg
6.00 · 42.9%
Pb
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-0.0887
eV/atom
Corrected total energy
-42.3239
eV
Raw total energy
-42.3239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
8.9528
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

MgPb TbMgPb

Computed at

2023-08-06 07:35:33.602338

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: agm005993147).

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 agm005993147
data_agm005993147
_cell_length_a     7.42204
_cell_length_b     7.42204
_cell_length_c     6.98824
_cell_angle_alpha  90.18752
_cell_angle_beta   90.18751
_cell_angle_gamma  93.37028
_cell_volume       384.28813
_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 0.29747 0.29747 0.00109 1.00000
  Tb2 Tb 0.70253 0.70253 0.99891 1.00000
  Mg1 Mg 0.24176 0.24176 0.50031 1.00000
  Mg2 Mg 0.35650 0.64350 0.50000 1.00000
  Mg3 Mg 0.64350 0.35650 0.50000 1.00000
  Mg4 Mg 0.25231 0.74769 1.00000 1.00000
  Mg5 Mg 0.74769 0.25231 0.00000 1.00000
  Mg6 Mg 0.75824 0.75824 0.49969 1.00000
  Pb1 Pb 0.00013 0.00013 0.75859 1.00000
  Pb2 Pb 0.50079 0.00018 0.26234 1.00000
  Pb3 Pb 0.00018 0.50079 0.26234 1.00000
  Pb4 Pb 0.49921 0.99982 0.73766 1.00000
  Pb5 Pb 0.99982 0.49921 0.73766 1.00000
  Pb6 Pb 0.99987 0.99987 0.24141 1.00000
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