Navigation

HEAS Data Platform · Materials Science Database

Pm3Y2Er7

Alexandria ALEX

Alex-ID: agm005603369 · Space group: P2/m (#10)

Basic Information

Formula
Pm3Y2Er7
Alex-ID
agm005603369
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
385.79
ų
Cell a
3.5121
Å
Cell b
6.3272
Å
Cell c
17.9185
Å
α angle
75.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Y2Er7
Pm
3.00 · 25.0%
Y
2.00 · 16.7%
Er
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
0.0878
eV/atom
Corrected total energy
-58.0640
eV
Raw total energy
-58.0640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
17.9040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

Pm2Er7 PmY2

Computed at

2023-06-13 18:41:18.940664

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: agm005603369).

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 agm005603369
data_agm005603369
_cell_length_a     3.51213
_cell_length_b     6.32722
_cell_length_c     17.91846
_cell_angle_alpha  75.66681
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00003
_cell_volume       385.78982
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 1.00000 0.11019 0.34208 1.00000
  Pm3 Pm 0.00000 0.88981 0.65792 1.00000
  Y1 Y 0.50000 0.61828 0.32588 1.00000
  Y2 Y 0.50000 0.38172 0.67412 1.00000
  Er1 Er 0.50000 0.24623 0.50042 1.00000
  Er2 Er 0.50000 0.75377 0.49958 1.00000
  Er3 Er 1.00000 0.56517 0.16456 1.00000
  Er4 Er 0.00000 0.00000 0.00000 1.00000
  Er5 Er 0.00000 0.43483 0.83544 1.00000
  Er6 Er 0.50000 0.94004 0.83424 1.00000
  Er7 Er 0.50000 0.05996 0.16576 1.00000
Get direct link