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Pm2Y5HoEr

Alexandria ALEX

Alex-ID: agm005154459 · Space group: I4/mcm (#140)

Basic Information

Formula
Pm2Y5HoEr
Alex-ID
agm005154459
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
585.51
ų
Cell a
8.6315
Å
Cell b
8.6315
Å
Cell c
9.9506
Å
α angle
115.70
°
β angle
115.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Y5HoEr
Pm
4.00 · 22.2%
Y
10.00 · 55.6%
Ho
2.00 · 11.1%
Er
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2725
eV/atom
Formation energy
0.2644
eV/atom
Corrected total energy
-97.1569
eV
Raw total energy
-97.1569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.4613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PmHo8 Y5Er PmY2 HoEr5

Computed at

2023-01-19 17:39:45.921216

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: agm005154459).

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 agm005154459
data_agm005154459
_cell_length_a     8.63150
_cell_length_b     8.63150
_cell_length_c     9.95059
_cell_angle_alpha  115.70375
_cell_angle_beta   115.70375
_cell_angle_gamma  90.00000
_cell_volume       585.51243
_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 0.11726 0.38274 0.00000 1.00000
  Pm2 Pm 0.61726 0.11726 0.00000 1.00000
  Pm3 Pm 0.38274 0.88274 1.00000 1.00000
  Pm4 Pm 0.88274 0.61726 0.00000 1.00000
  Y1 Y 0.92836 0.42836 0.27881 1.00000
  Y2 Y 0.64955 0.14955 0.72119 1.00000
  Y3 Y 0.07164 0.57164 0.72119 1.00000
  Y4 Y 0.14955 0.07164 0.72119 1.00000
  Y5 Y 0.57164 0.64955 0.72119 1.00000
  Y6 Y 0.85045 0.92836 0.27881 1.00000
  Y7 Y 0.42836 0.35045 0.27881 1.00000
  Y8 Y 0.35045 0.85045 0.27881 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.25000 0.50000 1.00000
  Ho2 Ho 0.75000 0.75000 0.50000 1.00000
  Er1 Er 0.25000 0.75000 0.50000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
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