Navigation

HEAS Data Platform · Materials Science Database

Pm3SmEr7

Alexandria ALEX

Alex-ID: agm003583604 · Space group: Immm (#71)

Basic Information

Formula
Pm3SmEr7
Alex-ID
agm003583604
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
361.85
ų
Cell a
5.8055
Å
Cell b
8.4112
Å
Cell c
8.4112
Å
α angle
83.37
°
β angle
110.18
°
γ angle
110.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3SmEr7
Pm
3.00 · 27.3%
Sm
1.00 · 9.1%
Er
7.00 · 63.6%

Energy & Stability

Energy above hull
0.2728
eV/atom
Formation energy
0.2660
eV/atom
Corrected total energy
-47.9892
eV
Raw total energy
-47.9892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.6380
Total magnetisation
0.0062
μB

Additional Information

Prototype ID

AB3C7_119_spg71

Decomposition

Pm2SmEr6 Pm PmEr2

Computed at

2022-04-03 00:52:09.793621

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: agm003583604).

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 agm003583604
data_agm003583604
_cell_length_a     5.80550
_cell_length_b     8.41122
_cell_length_c     8.41122
_cell_angle_alpha  83.37238
_cell_angle_beta   110.18029
_cell_angle_gamma  110.18029
_cell_volume       361.84760
_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 0.00000 0.78859 0.21141 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Pm3 Pm 0.00000 0.21141 0.78859 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.20498 0.20512 0.20512 1.00000
  Er2 Er 0.29035 0.98421 0.59643 1.00000
  Er3 Er 0.70965 0.40357 0.01579 1.00000
  Er4 Er 0.29035 0.59643 0.98421 1.00000
  Er5 Er 0.00000 0.50000 0.50000 1.00000
  Er6 Er 0.70965 0.01579 0.40357 1.00000
  Er7 Er 0.79502 0.79488 0.79488 1.00000
Get direct link