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Th2Mn2I

Alexandria ALEX

Alex-ID: agm002345786 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Th2Mn2I
Alex-ID
agm002345786
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
248.28
ų
Cell a
3.9650
Å
Cell b
3.9650
Å
Cell c
18.2359
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Mn2I
I
2.00 · 20.0%
Mn
4.00 · 40.0%
Th
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.3382
eV/atom
Corrected total energy
-72.8499
eV
Raw total energy
-72.8499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1185
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2_110_spg194

Decomposition

ThMnI Th Mn

Computed at

2019-02-13 14:30:51

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: agm002345786).

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 agm002345786
data_agm002345786
_cell_length_a     3.96496
_cell_length_b     3.96496
_cell_length_c     18.23594
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       248.27672
_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
  I1 I 0.66667 0.33333 0.75000 1.00000
  I2 I 0.33333 0.66667 0.25000 1.00000
  Mn1 Mn 0.33333 0.66667 0.49195 1.00000
  Mn2 Mn 0.66667 0.33333 0.99195 1.00000
  Mn3 Mn 0.66667 0.33333 0.50805 1.00000
  Mn4 Mn 0.33333 0.66667 0.00805 1.00000
  Th1 Th 0.00000 0.00000 0.60576 1.00000
  Th2 Th 0.00000 0.00000 0.10576 1.00000
  Th3 Th 0.00000 0.00000 0.39424 1.00000
  Th4 Th 0.00000 0.00000 0.89424 1.00000
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