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PmY(HoEr)2

Alexandria ALEX

Alex-ID: agm004738947 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
PmY(HoEr)2
Alex-ID
agm004738947
Elements
4
Sites
12
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
377.88
ų
Cell a
5.6032
Å
Cell b
9.7318
Å
Cell c
6.9298
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY(HoEr)2
Pm
2.00 · 16.7%
Y
2.00 · 16.7%
Ho
4.00 · 33.3%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
0.0720
eV/atom
Corrected total energy
-58.1294
eV
Raw total energy
-58.1294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
20.0985
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC2D2_280_spg26

Decomposition

Pm2Ho5Er2 Pm2Ho7 PmY2 HoEr5

Computed at

2022-07-12 06:50:21.178895

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: agm004738947).

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 agm004738947
data_agm004738947
_cell_length_a     5.60323
_cell_length_b     9.73179
_cell_length_c     6.92984
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.88063
_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
  Pm2 Pm 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.83334 0.25087 1.00000
  Ho2 Ho 0.50000 0.16666 0.74913 1.00000
  Ho3 Ho 0.00000 0.66666 0.75087 1.00000
  Ho4 Ho 0.00000 0.33334 0.24913 1.00000
  Er1 Er 0.50000 0.16649 0.25097 1.00000
  Er2 Er 0.00000 0.66649 0.24903 1.00000
  Er3 Er 0.50000 0.83351 0.74903 1.00000
  Er4 Er 0.00000 0.33351 0.75097 1.00000
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