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Pm12Y5In2

Alexandria ALEX

Alex-ID: agm003369079 · Space group: C2/m (#12)

Basic Information

Formula
Pm12Y5In2
Alex-ID
agm003369079
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
625.28
ų
Cell a
9.2938
Å
Cell b
9.0680
Å
Cell c
8.6556
Å
α angle
92.94
°
β angle
90.00
°
γ angle
120.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Y5In2
Pm
12.00 · 63.2%
Y
5.00 · 26.3%
In
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1096
eV/atom
Formation energy
-0.0129
eV/atom
Corrected total energy
-95.1068
eV
Raw total energy
-95.1068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.0986
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Pm5Y Y2In Pm

Computed at

2022-02-08 14:16:38.914474

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: agm003369079).

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 agm003369079
data_agm003369079
_cell_length_a     9.29376
_cell_length_b     9.06801
_cell_length_c     8.65560
_cell_angle_alpha  92.93578
_cell_angle_beta   90.00000
_cell_angle_gamma  120.82698
_cell_volume       625.28453
_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 0.91805 0.83609 0.11298 1.00000
  Pm2 Pm 0.03842 0.70528 0.76381 1.00000
  Pm3 Pm 0.66686 0.70528 0.76381 1.00000
  Pm4 Pm 0.17928 0.75028 0.33385 1.00000
  Pm5 Pm 0.57100 0.75028 0.33385 1.00000
  Pm6 Pm 0.44472 0.88944 0.67353 1.00000
  Pm7 Pm 0.55528 0.11056 0.32647 1.00000
  Pm8 Pm 0.82072 0.24972 0.66615 1.00000
  Pm9 Pm 0.42900 0.24972 0.66615 1.00000
  Pm10 Pm 0.96158 0.29472 0.23619 1.00000
  Pm11 Pm 0.33314 0.29472 0.23619 1.00000
  Pm12 Pm 0.08195 0.16391 0.88702 1.00000
  Y1 Y 0.23301 0.46602 0.58040 1.00000
  Y2 Y 0.31080 0.62161 0.98769 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.68920 0.37839 0.01231 1.00000
  Y5 Y 0.76699 0.53398 0.41960 1.00000
  In1 In 0.67392 0.00000 0.00000 1.00000
  In2 In 0.32608 1.00000 1.00000 1.00000
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