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Tm4IrPb

Alexandria ALEX

Alex-ID: agm005808855 · Space group: P2_1/m (#11)

Basic Information

Formula
Tm4IrPb
Alex-ID
agm005808855
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
314.87
ų
Cell a
5.6308
Å
Cell b
6.6510
Å
Cell c
9.3319
Å
α angle
90.00
°
β angle
115.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4IrPb
Tm
8.00 · 66.7%
Ir
2.00 · 16.7%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0671
eV/atom
Formation energy
-0.5664
eV/atom
Corrected total energy
-67.7078
eV
Raw total energy
-67.7078
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.5800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1227_spg11

Decomposition

Tm7Ir3 Tm5Pb3

Computed at

2023-07-31 14:31:59.150155

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: agm005808855).

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 agm005808855
data_agm005808855
_cell_length_a     5.63079
_cell_length_b     6.65097
_cell_length_c     9.33195
_cell_angle_alpha  90.00000
_cell_angle_beta   115.71483
_cell_angle_gamma  90.00000
_cell_volume       314.87211
_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 0.58338 0.25000 0.43903 1.00000
  Tm2 Tm 0.41662 0.75000 0.56097 1.00000
  Tm3 Tm 0.63553 0.25000 0.84408 1.00000
  Tm4 Tm 0.36447 0.75000 0.15592 1.00000
  Tm5 Tm 0.93485 0.00650 0.26563 1.00000
  Tm6 Tm 0.06515 0.50650 0.73437 1.00000
  Tm7 Tm 0.93485 0.49350 0.26563 1.00000
  Tm8 Tm 0.06515 0.99350 0.73437 1.00000
  Ir1 Ir 0.18907 0.25000 0.54184 1.00000
  Ir2 Ir 0.81093 0.75000 0.45816 1.00000
  Pb1 Pb 0.29876 0.25000 0.06964 1.00000
  Pb2 Pb 0.70124 0.75000 0.93036 1.00000
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