Navigation

HEAS Data Platform · Materials Science Database

Th7Mn2

Alexandria ALEX

Alex-ID: agm009852818 · Space group: C2/m (#12)

Basic Information

Formula
Th7Mn2
Alex-ID
agm009852818
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.77
ų
Cell a
3.7036
Å
Cell b
8.7404
Å
Cell c
8.8124
Å
α angle
116.21
°
β angle
102.15
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th7Mn2
Th
7.00 · 77.8%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
0.0981
eV/atom
Corrected total energy
-69.4124
eV
Raw total energy
-69.4124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
14.4363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_131_spg2

Decomposition

Mn Th

Computed at

2024-03-30 05:46:52

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: agm009852818).

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 agm009852818
data_agm009852818
_cell_length_a     3.70365
_cell_length_b     8.74043
_cell_length_c     8.81239
_cell_angle_alpha  116.21217
_cell_angle_beta   102.15043
_cell_angle_gamma  90.04283
_cell_volume       248.76840
_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 0.08550 0.69565 0.16967 1.00000
  Th2 Th 0.91450 0.30435 0.83033 1.00000
  Th3 Th 0.62432 0.37889 0.24786 1.00000
  Th4 Th 0.37568 0.62111 0.75214 1.00000
  Th5 Th 0.77501 0.85698 0.54842 1.00000
  Th6 Th 0.22499 0.14302 0.45158 1.00000
  Th7 Th 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.59549 0.93510 0.19078 1.00000
  Mn2 Mn 0.40451 0.06490 0.80922 1.00000
Get direct link