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Tm6Mn2Pb

Alexandria ALEX

Alex-ID: agm005705984 · Space group: Immm (#71)

Basic Information

Formula
Tm6Mn2Pb
Alex-ID
agm005705984
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
449.51
ų
Cell a
8.3603
Å
Cell b
8.3603
Å
Cell c
8.3603
Å
α angle
107.76
°
β angle
110.03
°
γ angle
110.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Mn2Pb
Tm
12.00 · 66.7%
Mn
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.1254
eV/atom
Corrected total energy
-100.0100
eV
Raw total energy
-100.0100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
16.2103
Total magnetisation
3.7263
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Tm6Mn13Pb Tm5Pb3 Tm

Computed at

2023-07-08 18:18:04.517245

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: agm005705984).

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 agm005705984
data_agm005705984
_cell_length_a     8.36028
_cell_length_b     8.36028
_cell_length_c     8.36028
_cell_angle_alpha  107.76481
_cell_angle_beta   110.03023
_cell_angle_gamma  110.63257
_cell_volume       449.51146
_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
  Tm1 Tm 0.47661 0.28752 0.18910 1.00000
  Tm2 Tm 0.52339 0.71248 0.81090 1.00000
  Tm3 Tm 0.90158 0.71248 0.18910 1.00000
  Tm4 Tm 0.09842 0.28752 0.81090 1.00000
  Tm5 Tm 0.22418 0.76752 0.99170 1.00000
  Tm6 Tm 0.77582 0.23248 0.00830 1.00000
  Tm7 Tm 0.77582 0.76752 0.54334 1.00000
  Tm8 Tm 0.22418 0.23248 0.45666 1.00000
  Tm9 Tm 0.29454 0.98167 0.68713 1.00000
  Tm10 Tm 0.70546 0.01833 0.31287 1.00000
  Tm11 Tm 0.70546 0.39260 0.68713 1.00000
  Tm12 Tm 0.29454 0.60740 0.31287 1.00000
  Mn1 Mn 0.50000 0.39367 0.89367 1.00000
  Mn2 Mn 0.50000 0.60633 0.10633 1.00000
  Mn3 Mn 0.38778 1.00000 0.38778 1.00000
  Mn4 Mn 0.61222 0.00000 0.61222 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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