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YMn8

Alexandria ALEX

Alex-ID: agm005502889 · Space group: I4/mmm (#139)

Basic Information

Formula
YMn8
Alex-ID
agm005502889
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
114.43
ų
Cell a
5.7991
Å
Cell b
5.7991
Å
Cell c
5.7991
Å
α angle
96.21
°
β angle
96.21
°
γ angle
141.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YMn8
Y
1.00 · 11.1%
Mn
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1908
eV/atom
Formation energy
0.1908
eV/atom
Corrected total energy
-78.1021
eV
Raw total energy
-78.1021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3492
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Mn Y

Computed at

2023-03-19 13:54:57.934171

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: agm005502889).

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 agm005502889
data_agm005502889
_cell_length_a     5.79910
_cell_length_b     5.79910
_cell_length_c     5.79910
_cell_angle_alpha  96.21328
_cell_angle_beta   96.21328
_cell_angle_gamma  141.58590
_cell_volume       114.42976
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.64057 0.00000 0.64057 1.00000
  Mn2 Mn 0.35943 0.00000 0.35943 1.00000
  Mn3 Mn 0.00000 0.64057 0.64057 1.00000
  Mn4 Mn 0.69798 0.69798 0.39596 1.00000
  Mn5 Mn 0.30202 0.69798 0.00000 1.00000
  Mn6 Mn 0.00000 0.35943 0.35943 1.00000
  Mn7 Mn 0.69798 0.30202 0.00000 1.00000
  Mn8 Mn 0.30202 0.30202 0.60404 1.00000
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