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Tm2Mg3Pb4

Alexandria ALEX

Alex-ID: agm005644537 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Mg3Pb4
Alex-ID
agm005644537
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.65
ų
Cell a
4.6213
Å
Cell b
5.5263
Å
Cell c
10.5621
Å
α angle
101.89
°
β angle
90.00
°
γ angle
114.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Mg3Pb4
Tm
2.00 · 22.2%
Mg
3.00 · 33.3%
Pb
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
-0.1754
eV/atom
Corrected total energy
-30.1384
eV
Raw total energy
-30.1384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
5.0732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

MgPb TmMgPb Pb

Computed at

2023-06-27 10:32:26.191056

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: agm005644537).

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 agm005644537
data_agm005644537
_cell_length_a     4.62130
_cell_length_b     5.52632
_cell_length_c     10.56209
_cell_angle_alpha  101.88610
_cell_angle_beta   90.00000
_cell_angle_gamma  114.71577
_cell_volume       238.65106
_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 0.66135 0.32270 0.22066 1.00000
  Tm2 Tm 0.33865 0.67730 0.77934 1.00000
  Mg1 Mg 0.66337 0.32674 0.55423 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.33663 0.67326 0.44577 1.00000
  Pb1 Pb 0.32861 0.65721 0.10758 1.00000
  Pb2 Pb 0.99423 0.98846 0.66003 1.00000
  Pb3 Pb 0.00577 0.01154 0.33997 1.00000
  Pb4 Pb 0.67139 0.34279 0.89242 1.00000
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