Navigation

HEAS Data Platform · Materials Science Database

Pm4YEr10

Alexandria ALEX

Alex-ID: agm005998307 · Space group: I4/m (#87)

Basic Information

Formula
Pm4YEr10
Alex-ID
agm005998307
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
543.47
ų
Cell a
11.4867
Å
Cell b
8.9610
Å
Cell c
8.9610
Å
α angle
65.75
°
β angle
50.14
°
γ angle
50.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4YEr10
Pm
4.00 · 26.7%
Y
1.00 · 6.7%
Er
10.00 · 66.7%

Energy & Stability

Energy above hull
0.4466
eV/atom
Formation energy
0.4398
eV/atom
Corrected total energy
-64.4969
eV
Raw total energy
-64.4969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1220
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB4C10_63_spg87

Decomposition

Pm2Er7 PmY2 PmEr2

Computed at

2023-08-09 15:22:15.507075

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: agm005998307).

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 agm005998307
data_agm005998307
_cell_length_a     11.48673
_cell_length_b     8.96099
_cell_length_c     8.96100
_cell_angle_alpha  65.74552
_cell_angle_beta   50.13887
_cell_angle_gamma  50.13886
_cell_volume       543.47397
_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 0.57400 0.59625 0.25575 1.00000
  Pm2 Pm 0.82975 0.74425 0.59625 1.00000
  Pm3 Pm 0.17025 0.25575 0.40375 1.00000
  Pm4 Pm 0.42600 0.40375 0.74425 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.25000 0.50000 0.50000 1.00000
  Er2 Er 0.72087 0.34567 0.88960 1.00000
  Er3 Er 0.93345 0.11040 0.34567 1.00000
  Er4 Er 0.38953 0.88960 0.65433 1.00000
  Er5 Er 0.95615 0.65433 0.11040 1.00000
  Er6 Er 0.27913 0.65433 0.11040 1.00000
  Er7 Er 0.75000 0.50000 0.50000 1.00000
  Er8 Er 0.04385 0.34567 0.88960 1.00000
  Er9 Er 0.61047 0.11040 0.34567 1.00000
  Er10 Er 0.06655 0.88960 0.65433 1.00000
Get direct link