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Th3Mn2Ir7

Alexandria ALEX

Alex-ID: agm024451862 · Space group: R-3m (#166)

Basic Information

Formula
Th3Mn2Ir7
Alex-ID
agm024451862
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
218.47
ų
Cell a
9.1197
Å
Cell b
9.1197
Å
Cell c
9.1197
Å
α angle
34.62
°
β angle
34.62
°
γ angle
34.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Mn2Ir7
Th
3.00 · 25.0%
Mn
2.00 · 16.7%
Ir
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.6466
eV/atom
Corrected total energy
-110.3929
eV
Raw total energy
-110.3929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
11.0038
Total magnetisation
5.9990
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

ThIr2 Mn5Ir3 ThIr

Computed at

2025-05-17 01:45:23

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: agm024451862).

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 agm024451862
data_agm024451862
_cell_length_a     9.11975
_cell_length_b     9.11975
_cell_length_c     9.11975
_cell_angle_alpha  34.62181
_cell_angle_beta   34.62181
_cell_angle_gamma  34.62181
_cell_volume       218.47395
_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 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.13916 0.13916 0.13916 1.00000
  Th3 Th 0.86084 0.86084 0.86084 1.00000
  Mn1 Mn 0.33367 0.33367 0.33367 1.00000
  Mn2 Mn 0.66633 0.66633 0.66633 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.07783 0.58033 0.58033 1.00000
  Ir3 Ir 0.58033 0.58033 0.07783 1.00000
  Ir4 Ir 0.58033 0.07783 0.58033 1.00000
  Ir5 Ir 0.92217 0.41967 0.41967 1.00000
  Ir6 Ir 0.41967 0.92217 0.41967 1.00000
  Ir7 Ir 0.41967 0.41967 0.92217 1.00000
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