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Pm2Sm2Er5

Alexandria ALEX

Alex-ID: agm009510146 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pm2Sm2Er5
Alex-ID
agm009510146
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.09
ų
Cell a
9.5140
Å
Cell b
9.5140
Å
Cell c
9.5661
Å
α angle
64.69
°
β angle
64.69
°
γ angle
21.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm2Er5
Pm
2.00 · 22.2%
Sm
2.00 · 22.2%
Er
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
0.0138
eV/atom
Corrected total energy
-41.6388
eV
Raw total energy
-41.6388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_519_spg2

Decomposition

Pm2SmEr6 PmSm2 Sm

Computed at

2024-05-10 12:28:39.262222

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: agm009510146).

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 agm009510146
data_agm009510146
_cell_length_a     9.51397
_cell_length_b     9.51397
_cell_length_c     9.56611
_cell_angle_alpha  64.68862
_cell_angle_beta   64.68862
_cell_angle_gamma  21.76898
_cell_volume       289.09398
_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 0.14939 0.14939 0.83151 1.00000
  Pm2 Pm 0.85061 0.85061 0.16849 1.00000
  Sm1 Sm 0.48076 0.48076 0.82944 1.00000
  Sm2 Sm 0.51924 0.51924 0.17056 1.00000
  Er1 Er 0.33289 0.33289 0.50388 1.00000
  Er2 Er 0.66711 0.66711 0.49612 1.00000
  Er3 Er 0.18535 0.18535 0.16780 1.00000
  Er4 Er 0.81465 0.81465 0.83220 1.00000
  Er5 Er 0.00000 0.00000 0.50000 1.00000
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