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YMn12

Alexandria ALEX

Alex-ID: agm018212962 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
YMn12
Alex-ID
agm018212962
Elements
2
Sites
26
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
318.27
ų
Cell a
6.3153
Å
Cell b
6.3153
Å
Cell c
8.0540
Å
α angle
90.00
°
β angle
90.00
°
γ angle
97.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMn12
Y
2.00 · 7.7%
Mn
24.00 · 92.3%

Energy & Stability

Energy above hull
0.0113
eV/atom
Formation energy
0.0113
eV/atom
Corrected total energy
-232.7019
eV
Raw total energy
-232.7019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
32.4984
Total magnetisation
2.1328
μB

Additional Information

Prototype ID

AB12_39_spg63

Decomposition

Mn Y

Computed at

2024-11-10 11:11:21.217539

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: agm018212962).

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 agm018212962
data_agm018212962
_cell_length_a     6.31531
_cell_length_b     6.31531
_cell_length_c     8.05402
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  97.77119
_cell_volume       318.26922
_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 0.88001 0.11999 0.25000 1.00000
  Y2 Y 0.11999 0.88001 0.75000 1.00000
  Mn1 Mn 0.38322 0.12325 0.25000 1.00000
  Mn2 Mn 0.61678 0.87675 0.75000 1.00000
  Mn3 Mn 0.87675 0.61678 0.25000 1.00000
  Mn4 Mn 0.12325 0.38322 0.75000 1.00000
  Mn5 Mn 0.52688 0.74140 0.25000 1.00000
  Mn6 Mn 0.47312 0.25860 0.75000 1.00000
  Mn7 Mn 0.25860 0.47312 0.25000 1.00000
  Mn8 Mn 0.74140 0.52688 0.75000 1.00000
  Mn9 Mn 0.82430 0.17570 0.89247 1.00000
  Mn10 Mn 0.17570 0.82430 0.39247 1.00000
  Mn11 Mn 0.82430 0.17570 0.60753 1.00000
  Mn12 Mn 0.17570 0.82430 0.10753 1.00000
  Mn13 Mn 0.60408 0.39592 0.43220 1.00000
  Mn14 Mn 0.39592 0.60408 0.93220 1.00000
  Mn15 Mn 0.60408 0.39592 0.06780 1.00000
  Mn16 Mn 0.39592 0.60408 0.56780 1.00000
  Mn17 Mn 0.77386 0.77386 0.50000 1.00000
  Mn18 Mn 0.22614 0.22614 0.00000 1.00000
  Mn19 Mn 0.22614 0.22614 0.50000 1.00000
  Mn20 Mn 0.77386 0.77386 0.00000 1.00000
  Mn21 Mn 0.50000 0.00000 0.50000 1.00000
  Mn22 Mn 0.50000 0.00000 0.00000 1.00000
  Mn23 Mn 0.00000 0.50000 0.00000 1.00000
  Mn24 Mn 0.00000 0.50000 0.50000 1.00000
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