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Ac2Tm2Pb3

Alexandria ALEX

Alex-ID: agm003306194 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Tm2Pb3
Alex-ID
agm003306194
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.02
ų
Cell a
4.9991
Å
Cell b
7.7849
Å
Cell c
8.5500
Å
α angle
111.89
°
β angle
107.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Tm2Pb3
Ac
2.00 · 28.6%
Tm
2.00 · 28.6%
Pb
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2791
eV/atom
Formation energy
-0.2732
eV/atom
Corrected total energy
-30.1971
eV
Raw total energy
-30.1971
eV

Electronic Structure

Indirect band gap
0.1147
eV
Direct band gap
0.1147
eV
DOS at Fermi level
0.2024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_466_spg12

Decomposition

Ac2Tm3Pb4 Ac4Pb3 Tm5Pb3

Computed at

2022-02-04 00:29:31.194436

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: agm003306194).

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 agm003306194
data_agm003306194
_cell_length_a     4.99906
_cell_length_b     7.78486
_cell_length_c     8.55004
_cell_angle_alpha  111.89275
_cell_angle_beta   106.99816
_cell_angle_gamma  90.00000
_cell_volume       293.02142
_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
  Ac1 Ac 0.63376 0.76074 0.26751 1.00000
  Ac2 Ac 0.36624 0.23926 0.73249 1.00000
  Tm1 Tm 0.84906 0.62908 0.69812 1.00000
  Tm2 Tm 0.15094 0.37092 0.30188 1.00000
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
  Pb2 Pb 0.29412 0.77398 0.58825 1.00000
  Pb3 Pb 0.70588 0.22602 0.41175 1.00000
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