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Pm5(YMn)2

Alexandria ALEX

Alex-ID: agm009986228 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(YMn)2
Alex-ID
agm009986228
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.46
ų
Cell a
3.7277
Å
Cell b
7.7545
Å
Cell c
9.5105
Å
α angle
92.93
°
β angle
90.02
°
γ angle
103.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(YMn)2
Pm
5.00 · 55.6%
Y
2.00 · 22.2%
Mn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1478
eV/atom
Formation energy
0.1442
eV/atom
Corrected total energy
-53.7201
eV
Raw total energy
-53.7201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
11.9567
Total magnetisation
4.4384
μB

Additional Information

Prototype ID

A2B2C5_442_spg12

Decomposition

Pm5Y PmY2 Mn

Computed at

2024-04-19 00:33:04.203070

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: agm009986228).

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 agm009986228
data_agm009986228
_cell_length_a     3.72775
_cell_length_b     7.75446
_cell_length_c     9.51052
_cell_angle_alpha  92.93318
_cell_angle_beta   90.02335
_cell_angle_gamma  103.93140
_cell_volume       266.45811
_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
  Pm1 Pm 0.37088 0.74150 0.28331 1.00000
  Pm2 Pm 0.62912 0.25850 0.71669 1.00000
  Pm3 Pm 0.09167 0.18361 0.38022 1.00000
  Pm4 Pm 0.90833 0.81639 0.61978 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.31086 0.62179 0.88371 1.00000
  Y2 Y 0.68914 0.37821 0.11629 1.00000
  Mn1 Mn 0.25548 0.51066 0.58397 1.00000
  Mn2 Mn 0.74452 0.48934 0.41603 1.00000
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