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Th4MnTl

Alexandria ALEX

Alex-ID: agm005809382 · Space group: C2/c (#15)

Basic Information

Formula
Th4MnTl
Alex-ID
agm005809382
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
335.60
ų
Cell a
6.1240
Å
Cell b
7.8522
Å
Cell c
7.8522
Å
α angle
110.44
°
β angle
100.41
°
γ angle
100.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4MnTl
Th
8.00 · 66.7%
Mn
2.00 · 16.7%
Tl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.0074
eV/atom
Corrected total energy
-82.5400
eV
Raw total energy
-82.5400
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
14.3156
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

ABC4_180_spg2

Decomposition

Th3MnTl Th

Computed at

2023-07-30 11:54:57.963276

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: agm005809382).

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 agm005809382
data_agm005809382
_cell_length_a     6.12397
_cell_length_b     7.85220
_cell_length_c     7.85222
_cell_angle_alpha  110.44487
_cell_angle_beta   100.40544
_cell_angle_gamma  100.40521
_cell_volume       335.59746
_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 0.86758 0.63034 0.81533 1.00000
  Th2 Th 0.05998 0.94542 0.28369 1.00000
  Th3 Th 0.63242 0.18467 0.36966 1.00000
  Th4 Th 0.44002 0.71631 0.05458 1.00000
  Th5 Th 0.55998 0.28369 0.94542 1.00000
  Th6 Th 0.36758 0.81533 0.63034 1.00000
  Th7 Th 0.94002 0.05458 0.71631 1.00000
  Th8 Th 0.13242 0.36966 0.18467 1.00000
  Mn1 Mn 0.25000 0.00357 0.99643 1.00000
  Mn2 Mn 0.75000 0.99643 0.00357 1.00000
  Tl1 Tl 0.75000 0.61436 0.38564 1.00000
  Tl2 Tl 0.25000 0.38564 0.61436 1.00000
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