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Th3Mn2Ga7

Alexandria ALEX

Alex-ID: agm024980132 · Space group: R-3m (#166)

Basic Information

Formula
Th3Mn2Ga7
Alex-ID
agm024980132
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
234.55
ų
Cell a
9.3118
Å
Cell b
9.3118
Å
Cell c
9.3118
Å
α angle
34.79
°
β angle
34.79
°
γ angle
34.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Mn2Ga7
Th
3.00 · 25.0%
Mn
2.00 · 16.7%
Ga
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1248
eV/atom
Formation energy
-0.3757
eV/atom
Corrected total energy
-66.3203
eV
Raw total energy
-66.3203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
5.3314
Total magnetisation
6.6431
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Th2MnGa6 ThGa2 Mn

Computed at

2025-05-17 01:48:43

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: agm024980132).

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 agm024980132
data_agm024980132
_cell_length_a     9.31176
_cell_length_b     9.31176
_cell_length_c     9.31176
_cell_angle_alpha  34.78500
_cell_angle_beta   34.78500
_cell_angle_gamma  34.78500
_cell_volume       234.55149
_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 0.14190 0.14190 0.14190 1.00000
  Th3 Th 0.85810 0.85810 0.85810 1.00000
  Mn1 Mn 0.33598 0.33598 0.33598 1.00000
  Mn2 Mn 0.66402 0.66402 0.66402 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.07057 0.58358 0.58358 1.00000
  Ga3 Ga 0.58358 0.58358 0.07057 1.00000
  Ga4 Ga 0.58358 0.07057 0.58358 1.00000
  Ga5 Ga 0.92943 0.41642 0.41642 1.00000
  Ga6 Ga 0.41642 0.92943 0.41642 1.00000
  Ga7 Ga 0.41642 0.41642 0.92943 1.00000
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