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PmY5HoEr2

Alexandria ALEX

Alex-ID: agm005154456 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PmY5HoEr2
Alex-ID
agm005154456
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
593.02
ų
Cell a
5.6152
Å
Cell b
10.4343
Å
Cell c
10.5090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY5HoEr2
Pm
2.00 · 11.1%
Y
10.00 · 55.6%
Ho
2.00 · 11.1%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1633
eV/atom
Formation energy
0.1563
eV/atom
Corrected total energy
-98.7274
eV
Raw total energy
-98.7274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0134
eV
DOS at Fermi level
30.9292
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

PmHo8 Y5Er PmY2 HoEr5

Computed at

2023-01-26 04:17:41.730984

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: agm005154456).

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 agm005154456
data_agm005154456
_cell_length_a     5.61521
_cell_length_b     10.43431
_cell_length_c     10.50899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.60920
_cell_volume       593.02205
_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 0.80325 0.60649 0.51392 1.00000
  Pm2 Pm 0.19675 0.39351 0.01392 1.00000
  Y1 Y 0.38895 0.77791 0.02485 1.00000
  Y2 Y 0.72156 0.44311 0.81414 1.00000
  Y3 Y 0.47854 0.95707 0.73753 1.00000
  Y4 Y 0.30087 0.60174 0.70477 1.00000
  Y5 Y 0.98377 0.96753 0.52297 1.00000
  Y6 Y 0.61105 0.22209 0.52485 1.00000
  Y7 Y 0.27844 0.55689 0.31414 1.00000
  Y8 Y 0.52146 0.04293 0.23753 1.00000
  Y9 Y 0.69913 0.39826 0.20477 1.00000
  Y10 Y 0.01623 0.03247 0.02297 1.00000
  Ho1 Ho 0.58719 0.17438 0.95075 1.00000
  Ho2 Ho 0.41281 0.82562 0.45075 1.00000
  Er1 Er 0.88748 0.77496 0.81820 1.00000
  Er2 Er 0.11018 0.22035 0.73684 1.00000
  Er3 Er 0.11252 0.22504 0.31820 1.00000
  Er4 Er 0.88982 0.77965 0.23684 1.00000
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