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Th4Tl5Fe2

Alexandria ALEX

Alex-ID: agm005679891 · Space group: P2/m (#10)

Basic Information

Formula
Th4Tl5Fe2
Alex-ID
agm005679891
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
291.86
ų
Cell a
3.6944
Å
Cell b
8.2027
Å
Cell c
9.6598
Å
α angle
94.42
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4Tl5Fe2
Th
4.00 · 36.4%
Tl
5.00 · 45.5%
Fe
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
-0.1148
eV/atom
Corrected total energy
-59.7086
eV
Raw total energy
-59.7086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0815
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B4C5_19_spg10

Decomposition

Th2TlFe2 Th3Tl2Fe ThTl3

Computed at

2023-06-21 14:09:41.794780

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: agm005679891).

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 agm005679891
data_agm005679891
_cell_length_a     3.69438
_cell_length_b     8.20272
_cell_length_c     9.65977
_cell_angle_alpha  94.42213
_cell_angle_beta   89.99967
_cell_angle_gamma  90.00050
_cell_volume       291.85762
_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
  Th1 Th 0.50000 0.79792 0.56129 1.00000
  Th2 Th 0.50000 0.18045 0.82680 1.00000
  Th3 Th 0.50000 0.20208 0.43871 1.00000
  Th4 Th 0.50000 0.81955 0.17320 1.00000
  Tl1 Tl 1.00000 0.53620 0.33588 1.00000
  Tl2 Tl 0.00000 0.15540 0.13620 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 1.00000 0.84460 0.86380 1.00000
  Tl5 Tl 0.00000 0.46380 0.66412 1.00000
  Fe1 Fe 1.00000 0.10408 0.62629 1.00000
  Fe2 Fe 1.00000 0.89592 0.37371 1.00000
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