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Y7Th3Mn4

Alexandria ALEX

Alex-ID: agm010087701 · Space group: C2/m (#12)

Basic Information

Formula
Y7Th3Mn4
Alex-ID
agm010087701
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.96
ų
Cell a
9.7626
Å
Cell b
9.7626
Å
Cell c
12.6484
Å
α angle
60.15
°
β angle
60.15
°
γ angle
21.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y7Th3Mn4
Y
7.00 · 50.0%
Th
3.00 · 21.4%
Mn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.2009
eV/atom
Formation energy
0.1926
eV/atom
Corrected total energy
-101.4906
eV
Raw total energy
-101.4905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
19.5840
Total magnetisation
8.4771
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Y Y2Th Mn

Computed at

2024-05-30 03:36:29.192050

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: agm010087701).

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 agm010087701
data_agm010087701
_cell_length_a     9.76259
_cell_length_b     9.76259
_cell_length_c     12.64840
_cell_angle_alpha  60.14997
_cell_angle_beta   60.14997
_cell_angle_gamma  21.20241
_cell_volume       375.95506
_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
  Y1 Y 0.32306 0.32306 0.51169 1.00000
  Y2 Y 0.50790 0.50790 0.75100 1.00000
  Y3 Y 0.83730 0.83730 0.92528 1.00000
  Y4 Y 0.67694 0.67694 0.48831 1.00000
  Y5 Y 0.16270 0.16270 0.07472 1.00000
  Y6 Y 0.00000 0.00000 0.00000 1.00000
  Y7 Y 0.49210 0.49210 0.24900 1.00000
  Th1 Th 0.30090 0.30090 0.19818 1.00000
  Th2 Th 0.69910 0.69910 0.80182 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.64105 0.64105 0.28191 1.00000
  Mn2 Mn 0.35895 0.35895 0.71809 1.00000
  Mn3 Mn 0.85927 0.85927 0.30004 1.00000
  Mn4 Mn 0.14073 0.14073 0.69996 1.00000
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