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Y3Mn29

Alexandria ALEX

Alex-ID: agm007759800 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Y3Mn29
Alex-ID
agm007759800
Elements
2
Sites
32
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
410.73
ų
Cell a
6.3177
Å
Cell b
6.3177
Å
Cell c
10.4675
Å
α angle
83.15
°
β angle
83.15
°
γ angle
85.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Mn29
Y
3.00 · 9.4%
Mn
29.00 · 90.6%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
0.0047
eV/atom
Corrected total energy
-285.1551
eV
Raw total energy
-285.1551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
35.1387
Total magnetisation
6.7210
μB

Additional Information

Prototype ID

A3B29_0_spg12

Decomposition

Mn Y

Computed at

2024-10-23 14:29:31.518528

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: agm007759800).

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 agm007759800
data_agm007759800
_cell_length_a     6.31774
_cell_length_b     6.31774
_cell_length_c     10.46748
_cell_angle_alpha  83.14525
_cell_angle_beta   83.14525
_cell_angle_gamma  85.01388
_cell_volume       410.72531
_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 0.82777 0.82777 0.09024 1.00000
  Y2 Y 0.17223 0.17223 0.90976 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.50000 0.00000 0.50000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Mn3 Mn 0.82784 0.35180 0.08729 1.00000
  Mn4 Mn 0.50000 0.50000 0.00000 1.00000
  Mn5 Mn 0.29822 0.29822 0.36754 1.00000
  Mn6 Mn 0.70178 0.70178 0.63246 1.00000
  Mn7 Mn 0.52723 0.52723 0.25235 1.00000
  Mn8 Mn 0.47277 0.47277 0.74765 1.00000
  Mn9 Mn 0.31272 0.85420 0.69741 1.00000
  Mn10 Mn 0.14580 0.68728 0.30259 1.00000
  Mn11 Mn 0.68728 0.14580 0.30259 1.00000
  Mn12 Mn 0.85420 0.31272 0.69741 1.00000
  Mn13 Mn 0.53850 0.81323 0.86170 1.00000
  Mn14 Mn 0.18677 0.46150 0.13830 1.00000
  Mn15 Mn 0.46150 0.18677 0.13830 1.00000
  Mn16 Mn 0.81323 0.53850 0.86170 1.00000
  Mn17 Mn 0.63132 0.36868 0.50000 1.00000
  Mn18 Mn 0.36868 0.63132 0.50000 1.00000
  Mn19 Mn 0.26155 0.26155 0.61729 1.00000
  Mn20 Mn 0.73845 0.73845 0.38271 1.00000
  Mn21 Mn 0.09687 0.58661 0.69494 1.00000
  Mn22 Mn 0.41339 0.90313 0.30506 1.00000
  Mn23 Mn 0.90313 0.41339 0.30506 1.00000
  Mn24 Mn 0.58661 0.09687 0.69494 1.00000
  Mn25 Mn 0.91442 0.91442 0.77914 1.00000
  Mn26 Mn 0.08558 0.08558 0.22086 1.00000
  Mn27 Mn 0.35180 0.82784 0.08729 1.00000
  Mn28 Mn 0.17216 0.64820 0.91271 1.00000
  Mn29 Mn 0.64820 0.17216 0.91271 1.00000
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