Navigation

HEAS Data Platform · Materials Science Database

Pm4PrSmEr2

Alexandria ALEX

Alex-ID: agm004866892 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pm4PrSmEr2
Alex-ID
agm004866892
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
267.99
ų
Cell a
3.6263
Å
Cell b
6.2529
Å
Cell c
12.0039
Å
α angle
79.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4PrSmEr2
Pm
4.00 · 50.0%
Pr
1.00 · 12.5%
Sm
1.00 · 12.5%
Er
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0224
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-37.4891
eV
Raw total energy
-37.4891
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3508
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D4_449_spg10

Decomposition

Pm2Pr Pm2SmEr6 PmSm2 Pm

Computed at

2022-07-19 12:17:59.088668

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: agm004866892).

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 agm004866892
data_agm004866892
_cell_length_a     3.62634
_cell_length_b     6.25291
_cell_length_c     12.00392
_cell_angle_alpha  79.92213
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99981
_cell_volume       267.99160
_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 0.75267 0.74717 1.00000
  Pm2 Pm 1.00000 0.24733 0.25283 1.00000
  Pm3 Pm 0.50000 0.75030 0.24965 1.00000
  Pm4 Pm 0.50000 0.24970 0.75035 1.00000
  Pr1 Pr 0.50000 0.50000 1.00000 1.00000
  Sm1 Sm 0.00000 0.49999 0.50000 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
Get direct link