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Tm4TlIr

Alexandria ALEX

Alex-ID: agm003736588 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Tm4TlIr
Alex-ID
agm003736588
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
351.77
ų
Cell a
6.7796
Å
Cell b
6.9306
Å
Cell c
7.4879
Å
α angle
90.00
°
β angle
91.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4TlIr
Tm
8.00 · 66.7%
Tl
2.00 · 16.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1989
eV/atom
Formation energy
-0.3585
eV/atom
Corrected total energy
-62.5283
eV
Raw total energy
-62.5283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
11.3461
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_116_spg14

Decomposition

Tm4TlIr

Computed at

2022-04-19 08:05:59.977689

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: agm003736588).

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 agm003736588
data_agm003736588
_cell_length_a     6.77961
_cell_length_b     6.93061
_cell_length_c     7.48794
_cell_angle_alpha  90.00000
_cell_angle_beta   91.10205
_cell_angle_gamma  90.00000
_cell_volume       351.76916
_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 0.87665 0.64017 0.18889 1.00000
  Tm2 Tm 0.62335 0.14017 0.81111 1.00000
  Tm3 Tm 0.33153 0.34225 0.36423 1.00000
  Tm4 Tm 0.16847 0.84225 0.63577 1.00000
  Tm5 Tm 0.12335 0.35983 0.81111 1.00000
  Tm6 Tm 0.37665 0.85983 0.18889 1.00000
  Tm7 Tm 0.66847 0.65775 0.63577 1.00000
  Tm8 Tm 0.83153 0.15775 0.36423 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.50000 1.00000
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