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Y6Mn2Cd

Alexandria ALEX

Alex-ID: agm005697230 · Space group: Immm (#71)

Basic Information

Formula
Y6Mn2Cd
Alex-ID
agm005697230
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
466.67
ų
Cell a
8.4658
Å
Cell b
8.4658
Å
Cell c
8.4658
Å
α angle
107.63
°
β angle
109.85
°
γ angle
110.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y6Mn2Cd
Y
12.00 · 66.7%
Mn
4.00 · 22.2%
Cd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.0257
eV/atom
Corrected total energy
-116.5439
eV
Raw total energy
-116.5439
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
20.9008
Total magnetisation
3.6816
μB

Additional Information

Prototype ID

AB2C6_730_spg71

Decomposition

Y2Cd Y Mn

Computed at

2023-07-08 18:50:49.153781

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: agm005697230).

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 agm005697230
data_agm005697230
_cell_length_a     8.46580
_cell_length_b     8.46580
_cell_length_c     8.46580
_cell_angle_alpha  107.63044
_cell_angle_beta   109.84640
_cell_angle_gamma  110.95435
_cell_volume       466.66552
_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 0.47530 0.28594 0.18936 1.00000
  Y2 Y 0.52470 0.71406 0.81064 1.00000
  Y3 Y 0.90341 0.71406 0.18936 1.00000
  Y4 Y 0.09659 0.28594 0.81064 1.00000
  Y5 Y 0.21664 0.77173 0.98837 1.00000
  Y6 Y 0.78336 0.22827 0.01163 1.00000
  Y7 Y 0.78336 0.77173 0.55509 1.00000
  Y8 Y 0.21664 0.22827 0.44492 1.00000
  Y9 Y 0.29200 0.97969 0.68769 1.00000
  Y10 Y 0.70800 0.02031 0.31231 1.00000
  Y11 Y 0.70800 0.39569 0.68769 1.00000
  Y12 Y 0.29200 0.60431 0.31231 1.00000
  Mn1 Mn 0.50000 0.39632 0.89632 1.00000
  Mn2 Mn 0.50000 0.60368 0.10368 1.00000
  Mn3 Mn 0.38931 1.00000 0.38931 1.00000
  Mn4 Mn 0.61069 0.00000 0.61069 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
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