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Tm3Mg3Pb4

Alexandria ALEX

Alex-ID: agm005688448 · Space group: Amm2 (#38)

Basic Information

Formula
Tm3Mg3Pb4
Alex-ID
agm005688448
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
269.33
ų
Cell a
4.5248
Å
Cell b
7.7154
Å
Cell c
7.7154
Å
α angle
89.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Mg3Pb4
Tm
3.00 · 30.0%
Mg
3.00 · 30.0%
Pb
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0945
eV/atom
Formation energy
-0.2372
eV/atom
Corrected total energy
-35.4034
eV
Raw total energy
-35.4034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

TmMgPb Pb

Computed at

2023-06-29 08:43:19.849583

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: agm005688448).

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 agm005688448
data_agm005688448
_cell_length_a     4.52481
_cell_length_b     7.71542
_cell_length_c     7.71542
_cell_angle_alpha  89.24880
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.32881
_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 0.50000 0.83768 0.16232 1.00000
  Tm2 Tm 0.50000 0.32941 0.33209 1.00000
  Tm3 Tm 0.50000 0.66791 0.67059 1.00000
  Mg1 Mg 0.00000 0.50430 0.00323 1.00000
  Mg2 Mg 0.00000 0.99677 0.49570 1.00000
  Mg3 Mg 0.50000 0.16766 0.83234 1.00000
  Pb1 Pb 0.00000 0.63847 0.36153 1.00000
  Pb2 Pb 0.00000 0.35531 0.64469 1.00000
  Pb3 Pb 0.00000 0.86219 0.85968 1.00000
  Pb4 Pb 0.00000 0.14032 0.13781 1.00000
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