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Tm8Ir3Pb2

Alexandria ALEX

Alex-ID: agm005643239 · Space group: Cmmm (#65)

Basic Information

Formula
Tm8Ir3Pb2
Alex-ID
agm005643239
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
348.50
ų
Cell a
4.8168
Å
Cell b
9.6877
Å
Cell c
8.8998
Å
α angle
122.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8Ir3Pb2
Tm
8.00 · 61.5%
Ir
3.00 · 23.1%
Pb
2.00 · 15.4%

Energy & Stability

Energy above hull
0.1069
eV/atom
Formation energy
-0.6230
eV/atom
Corrected total energy
-77.8701
eV
Raw total energy
-77.8701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

Tm5Ir3 Tm5Pb3 Tm2IrPb

Computed at

2023-06-16 14:43:48.120376

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: agm005643239).

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 agm005643239
data_agm005643239
_cell_length_a     4.81683
_cell_length_b     9.68766
_cell_length_c     8.89985
_cell_angle_alpha  122.94935
_cell_angle_beta   90.00013
_cell_angle_gamma  90.00000
_cell_volume       348.50071
_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 1.00000 0.60720 0.21453 1.00000
  Tm2 Tm 0.00000 0.39280 0.78547 1.00000
  Tm3 Tm 1.00000 0.11176 0.22321 1.00000
  Tm4 Tm 0.00000 0.88824 0.77679 1.00000
  Tm5 Tm 0.50000 0.64450 0.78057 1.00000
  Tm6 Tm 0.50000 0.13570 0.78009 1.00000
  Tm7 Tm 0.50000 0.86430 0.21991 1.00000
  Tm8 Tm 0.50000 0.35550 0.21943 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 1.00000 0.25016 0.99983 1.00000
  Ir3 Ir 0.00000 0.74984 0.00017 1.00000
  Pb1 Pb 0.50000 0.25625 0.51253 1.00000
  Pb2 Pb 0.50000 0.74375 0.48747 1.00000
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