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Pm6SmEr

Alexandria ALEX

Alex-ID: agm005752270 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Pm6SmEr
Alex-ID
agm005752270
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
270.55
ų
Cell a
6.2804
Å
Cell b
6.2804
Å
Cell c
8.1309
Å
α angle
105.12
°
β angle
105.12
°
γ angle
109.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6SmEr
Pm
6.00 · 75.0%
Sm
1.00 · 12.5%
Er
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-37.6564
eV
Raw total energy
-37.6564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
12.1651
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_839_spg69

Decomposition

Pm2SmEr6 PmSm2 Pm

Computed at

2023-07-25 01:31:38.884071

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: agm005752270).

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 agm005752270
data_agm005752270
_cell_length_a     6.28038
_cell_length_b     6.28038
_cell_length_c     8.13085
_cell_angle_alpha  105.11739
_cell_angle_beta   105.11756
_cell_angle_gamma  109.15373
_cell_volume       270.55261
_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 0.62391 0.12383 0.24796 1.00000
  Pm2 Pm 0.87616 0.37608 0.75204 1.00000
  Pm3 Pm 0.25076 0.25077 0.50122 1.00000
  Pm4 Pm 0.12384 0.62392 0.24796 1.00000
  Pm5 Pm 0.37609 0.87617 0.75204 1.00000
  Pm6 Pm 0.74924 0.74923 0.49878 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
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