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Th2Mn2I

Alexandria ALEX

Alex-ID: agm045682973 · Space group: C2/m (#12)

Basic Information

Formula
Th2Mn2I
Alex-ID
agm045682973
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.43
ų
Cell a
3.9003
Å
Cell b
4.0275
Å
Cell c
9.3908
Å
α angle
90.19
°
β angle
102.02
°
γ angle
118.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Mn2I
Th
2.00 · 40.0%
Mn
2.00 · 40.0%
I
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-0.3281
eV/atom
Corrected total energy
-36.3745
eV
Raw total energy
-36.3745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_37_spg166

Decomposition

ThMnI Th Mn

Computed at

2024-12-08 15:58:13

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: agm045682973).

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 agm045682973
data_agm045682973
_cell_length_a     3.90026
_cell_length_b     4.02747
_cell_length_c     9.39082
_cell_angle_alpha  90.19395
_cell_angle_beta   102.02119
_cell_angle_gamma  118.85564
_cell_volume       125.43097
_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 0.13948 0.56954 0.70909 1.00000
  Th2 Th 0.86052 0.43046 0.29091 1.00000
  Mn1 Mn 0.68544 0.85689 0.51407 1.00000
  Mn2 Mn 0.31456 0.14311 0.48593 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
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