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Th3Mn2

Alexandria ALEX

Alex-ID: agm010176920 · Space group: C2/m (#12)

Basic Information

Formula
Th3Mn2
Alex-ID
agm010176920
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.74
ų
Cell a
3.8004
Å
Cell b
6.0003
Å
Cell c
11.0922
Å
α angle
76.21
°
β angle
99.94
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Mn2
Th
6.00 · 60.0%
Mn
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0845
eV/atom
Formation energy
0.0845
eV/atom
Corrected total energy
-80.3680
eV
Raw total energy
-80.3680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
12.8909
Total magnetisation
3.5672
μB

Additional Information

Prototype ID

A2B3_1058_spg12

Decomposition

Mn Th

Computed at

2024-03-07 02:06:39.286960

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: agm010176920).

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 agm010176920
data_agm010176920
_cell_length_a     3.80045
_cell_length_b     6.00031
_cell_length_c     11.09218
_cell_angle_alpha  76.20670
_cell_angle_beta   99.93857
_cell_angle_gamma  90.00739
_cell_volume       241.74100
_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 0.44905 0.78460 0.89775 1.00000
  Th2 Th 0.09750 0.66350 0.19488 1.00000
  Th3 Th 0.72447 0.27988 0.44880 1.00000
  Th4 Th 0.27553 0.72012 0.55120 1.00000
  Th5 Th 0.90250 0.33650 0.80512 1.00000
  Th6 Th 0.55095 0.21540 0.10225 1.00000
  Mn1 Mn 0.32924 0.14684 0.65847 1.00000
  Mn2 Mn 0.14742 0.08857 0.29486 1.00000
  Mn3 Mn 0.85258 0.91143 0.70514 1.00000
  Mn4 Mn 0.67076 0.85316 0.34153 1.00000
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