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Tm6MgPb5

Alexandria ALEX

Alex-ID: agm006113770 · Space group: Cmmm (#65)

Basic Information

Formula
Tm6MgPb5
Alex-ID
agm006113770
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
325.74
ų
Cell a
4.9415
Å
Cell b
8.7328
Å
Cell c
7.9432
Å
α angle
90.00
°
β angle
108.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6MgPb5
Pb
5.00 · 41.7%
Mg
1.00 · 8.3%
Tm
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
-0.3354
eV/atom
Corrected total energy
-50.9900
eV
Raw total energy
-50.9900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
10.5125
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB5C6_51_spg65

Decomposition

Tm5Pb4 TmMgPb

Computed at

2023-09-01 07:59:57.792870

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: agm006113770).

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 agm006113770
data_agm006113770
_cell_length_a     4.94155
_cell_length_b     8.73283
_cell_length_c     7.94321
_cell_angle_alpha  89.99983
_cell_angle_beta   108.14040
_cell_angle_gamma  90.00015
_cell_volume       325.74133
_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
  Pb1 Pb 0.67125 0.50000 0.34155 1.00000
  Pb2 Pb 0.34893 1.00000 0.69643 1.00000
  Pb3 Pb 0.00000 0.50000 0.00000 1.00000
  Pb4 Pb 0.65107 0.00000 0.30357 1.00000
  Pb5 Pb 0.32875 0.50000 0.65845 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.83077 0.75894 0.66222 1.00000
  Tm2 Tm 0.83077 0.24106 0.66222 1.00000
  Tm3 Tm 0.50000 0.25962 1.00000 1.00000
  Tm4 Tm 0.50000 0.74038 0.00000 1.00000
  Tm5 Tm 0.16923 0.75894 0.33778 1.00000
  Tm6 Tm 0.16923 0.24106 0.33778 1.00000
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