Navigation

HEAS Data Platform · Materials Science Database

Pm2Y6In

Alexandria ALEX

Alex-ID: agm005642999 · Space group: Fmmm (#69)

Basic Information

Formula
Pm2Y6In
Alex-ID
agm005642999
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
282.95
ų
Cell a
4.9437
Å
Cell b
7.9212
Å
Cell c
7.9970
Å
α angle
84.46
°
β angle
72.00
°
γ angle
71.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y6In
Pm
2.00 · 22.2%
Y
6.00 · 66.7%
In
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.0728
eV/atom
Corrected total energy
-51.7040
eV
Raw total energy
-51.7040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7236
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C6_1041_spg69

Decomposition

PmY2 Y2In

Computed at

2023-07-12 23:22:57.388835

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: agm005642999).

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 agm005642999
data_agm005642999
_cell_length_a     4.94367
_cell_length_b     7.92116
_cell_length_c     7.99702
_cell_angle_alpha  84.45776
_cell_angle_beta   71.99532
_cell_angle_gamma  71.81691
_cell_volume       282.95308
_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 0.33662 0.50002 0.82675 1.00000
  Pm2 Pm 0.66338 0.49998 0.17325 1.00000
  Y1 Y 0.00173 0.16512 0.83142 1.00000
  Y2 Y 0.33318 0.16509 0.16856 1.00000
  Y3 Y 0.66682 0.83491 0.83144 1.00000
  Y4 Y 0.34125 0.81754 0.49996 1.00000
  Y5 Y 0.65875 0.18246 0.50004 1.00000
  Y6 Y 0.99827 0.83488 0.16858 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
Get direct link