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Tm3(ZrPb)2

Alexandria ALEX

Alex-ID: agm010097979 · Space group: R-3m (#166)

Basic Information

Formula
Tm3(ZrPb)2
Alex-ID
agm010097979
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
181.81
ų
Cell a
8.1966
Å
Cell b
8.1966
Å
Cell c
8.1966
Å
α angle
37.36
°
β angle
37.36
°
γ angle
37.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(ZrPb)2
Tm
3.00 · 42.9%
Zr
2.00 · 28.6%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2469
eV/atom
Formation energy
-0.1273
eV/atom
Corrected total energy
-38.8183
eV
Raw total energy
-38.8183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3906
Total magnetisation
1.7256
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

TmZr2Pb Tm5Pb3 Zr

Computed at

2024-07-14 17:44:15.651804

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: agm010097979).

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 agm010097979
data_agm010097979
_cell_length_a     8.19658
_cell_length_b     8.19658
_cell_length_c     8.19658
_cell_angle_alpha  37.35965
_cell_angle_beta   37.35965
_cell_angle_gamma  37.35965
_cell_volume       181.80662
_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 0.50000 0.50000 1.00000
  Tm2 Tm 0.35739 0.35739 0.35739 1.00000
  Tm3 Tm 0.64261 0.64261 0.64261 1.00000
  Zr1 Zr 0.07055 0.07055 0.07055 1.00000
  Zr2 Zr 0.92945 0.92945 0.92945 1.00000
  Pb1 Pb 0.22005 0.22005 0.22005 1.00000
  Pb2 Pb 0.77995 0.77995 0.77995 1.00000
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