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HEAS Data Platform · Materials Science Database

PmSm4Er

Alexandria ALEX

Alex-ID: agm069687995 · Space group: C2/m (#12)

Basic Information

Formula
PmSm4Er
Alex-ID
agm069687995
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.78
ų
Cell a
6.2454
Å
Cell b
6.2454
Å
Cell c
10.2033
Å
α angle
65.98
°
β angle
114.02
°
γ angle
146.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm4Er
Pm
1.00 · 16.7%
Sm
4.00 · 66.7%
Er
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
0.0194
eV/atom
Corrected total energy
-28.0912
eV
Raw total energy
-28.0912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
8.8447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

Pm2SmEr6 PmSm2 Sm

Computed at

2025-04-15 02:22:22

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: agm069687995).

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 agm069687995
data_agm069687995
_cell_length_a     6.24540
_cell_length_b     6.24540
_cell_length_c     10.20328
_cell_angle_alpha  65.98282
_cell_angle_beta   114.01718
_cell_angle_gamma  146.31414
_cell_volume       199.78147
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.33394 0.66606 0.16936 1.00000
  Sm2 Sm 0.66606 0.33394 0.83064 1.00000
  Sm3 Sm 0.33361 0.66639 0.66450 1.00000
  Sm4 Sm 0.66639 0.33361 0.33550 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
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