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Tm3(MgPb2)2

Alexandria ALEX

Alex-ID: agm005687786 · Space group: C2/m (#12)

Basic Information

Formula
Tm3(MgPb2)2
Alex-ID
agm005687786
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
243.59
ų
Cell a
4.6669
Å
Cell b
7.0249
Å
Cell c
8.3286
Å
α angle
110.77
°
β angle
106.25
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(MgPb2)2
Tm
3.00 · 33.3%
Mg
2.00 · 22.2%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.3236
eV/atom
Corrected total energy
-34.3497
eV
Raw total energy
-34.3497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1060_spg2

Decomposition

TmPb2 TmMgPb

Computed at

2023-06-27 10:09:10.395207

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: agm005687786).

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 agm005687786
data_agm005687786
_cell_length_a     4.66685
_cell_length_b     7.02495
_cell_length_c     8.32856
_cell_angle_alpha  110.76971
_cell_angle_beta   106.25237
_cell_angle_gamma  90.01913
_cell_volume       243.58742
_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 0.12273 0.61444 0.24454 1.00000
  Tm2 Tm 0.87727 0.38556 0.75546 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.67126 0.00102 0.34077 1.00000
  Mg2 Mg 0.32874 0.99898 0.65923 1.00000
  Pb1 Pb 0.47876 0.69904 0.95785 1.00000
  Pb2 Pb 0.22278 0.28000 0.44421 1.00000
  Pb3 Pb 0.52124 0.30096 0.04215 1.00000
  Pb4 Pb 0.77722 0.72000 0.55579 1.00000
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