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PrSm2Ho2Er

Alexandria ALEX

Alex-ID: agm004741900 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
PrSm2Ho2Er
Alex-ID
agm004741900
Elements
4
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
403.48
ų
Cell a
3.4213
Å
Cell b
6.5311
Å
Cell c
18.0566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2Ho2Er
Pr
2.00 · 16.7%
Sm
4.00 · 33.3%
Ho
4.00 · 33.3%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2744
eV/atom
Formation energy
0.2696
eV/atom
Corrected total energy
-52.6661
eV
Raw total energy
-52.6661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
20.3282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_304_spg58

Decomposition

PrHoEr Sm3(Ho2Er)2 PrSm4 PrSmHo4

Computed at

2022-07-12 03:48:19.618096

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: agm004741900).

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 agm004741900
data_agm004741900
_cell_length_a     3.42134
_cell_length_b     6.53114
_cell_length_c     18.05655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       403.47790
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.50000 0.71798 0.31144 1.00000
  Sm2 Sm 0.50000 0.28202 0.68856 1.00000
  Sm3 Sm 0.00000 0.78202 0.81144 1.00000
  Sm4 Sm 0.00000 0.21798 0.18856 1.00000
  Ho1 Ho 0.50000 0.21451 0.35401 1.00000
  Ho2 Ho 0.00000 0.71451 0.14599 1.00000
  Ho3 Ho 0.50000 0.78549 0.64599 1.00000
  Ho4 Ho 0.00000 0.28549 0.85401 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
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