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Th7Mn4

Alexandria ALEX

Alex-ID: agm008249702 · Space group: Imm2 (#44)

Basic Information

Formula
Th7Mn4
Alex-ID
agm008249702
Elements
2
Sites
11
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
269.53
ų
Cell a
9.1021
Å
Cell b
9.1021
Å
Cell c
9.1021
Å
α angle
156.17
°
β angle
116.84
°
γ angle
68.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th7Mn4
Th
7.00 · 63.6%
Mn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1791
eV/atom
Formation energy
0.1791
eV/atom
Corrected total energy
-86.6645
eV
Raw total energy
-86.6645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
15.8141
Total magnetisation
2.6940
μB

Additional Information

Prototype ID

A4B7_70_spg44

Decomposition

Mn Th

Computed at

2024-03-07 05:50:12.055269

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: agm008249702).

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 agm008249702
data_agm008249702
_cell_length_a     9.10214
_cell_length_b     9.10214
_cell_length_c     9.10214
_cell_angle_alpha  156.17318
_cell_angle_beta   116.83670
_cell_angle_gamma  68.51733
_cell_volume       269.53076
_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 0.70216 0.81012 0.89204 1.00000
  Th2 Th 0.13850 0.87818 0.26032 1.00000
  Th3 Th 0.00171 0.50000 0.50171 1.00000
  Th4 Th 0.72328 0.61200 0.11129 1.00000
  Th5 Th 0.49929 0.38800 0.11129 1.00000
  Th6 Th 0.08192 0.18988 0.89204 1.00000
  Th7 Th 0.38214 0.12182 0.26032 1.00000
  Mn1 Mn 0.32657 0.73378 0.59279 1.00000
  Mn2 Mn 0.85901 0.26622 0.59279 1.00000
  Mn3 Mn 0.78372 0.00000 0.78372 1.00000
  Mn4 Mn 0.35559 0.50000 0.85559 1.00000
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