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Pm2Sm2HoEr

Alexandria ALEX

Alex-ID: agm004742017 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
Pm2Sm2HoEr
Alex-ID
agm004742017
Elements
4
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
392.82
ų
Cell a
5.6727
Å
Cell b
7.0500
Å
Cell c
9.8223
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Sm2HoEr
Pm
4.00 · 33.3%
Sm
4.00 · 33.3%
Ho
2.00 · 16.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0670
eV/atom
Formation energy
0.0623
eV/atom
Corrected total energy
-55.4316
eV
Raw total energy
-55.4316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
18.6286
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D2_280_spg26

Decomposition

PmSm2 Pm2SmEr6 Pm3SmHo4 Pm

Computed at

2022-07-11 13:40:36.387723

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: agm004742017).

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 agm004742017
data_agm004742017
_cell_length_a     5.67274
_cell_length_b     7.04999
_cell_length_c     9.82230
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       392.82128
_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 0.25752 0.83886 1.00000
  Pm2 Pm 0.50000 0.25768 0.32872 1.00000
  Pm3 Pm 0.00000 0.75752 0.16114 1.00000
  Pm4 Pm 0.50000 0.75768 0.67128 1.00000
  Sm1 Sm 0.50000 0.00753 0.00007 1.00000
  Sm2 Sm 0.00000 0.25755 0.17724 1.00000
  Sm3 Sm 0.50000 0.50753 0.99993 1.00000
  Sm4 Sm 0.00000 0.75755 0.82276 1.00000
  Ho1 Ho 0.50000 0.25766 0.65811 1.00000
  Ho2 Ho 0.50000 0.75766 0.34189 1.00000
  Er1 Er 0.00000 0.00766 0.50002 1.00000
  Er2 Er 0.00000 0.50766 0.49998 1.00000
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