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Pm2(HoEr)5

Alexandria ALEX

Alex-ID: agm005650196 · Space group: C2/m (#12)

Basic Information

Formula
Pm2(HoEr)5
Alex-ID
agm005650196
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.25
ų
Cell a
4.9982
Å
Cell b
7.9111
Å
Cell c
10.6138
Å
α angle
72.63
°
β angle
76.36
°
γ angle
71.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(HoEr)5
Pm
2.00 · 16.7%
Ho
5.00 · 41.7%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
0.0218
eV/atom
Corrected total energy
-54.9462
eV
Raw total energy
-54.9462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
17.0555
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Pm2Er7 Pm2Ho5Er2 HoEr5

Computed at

2023-06-20 17:38:40.099442

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: agm005650196).

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 agm005650196
data_agm005650196
_cell_length_a     4.99821
_cell_length_b     7.91109
_cell_length_c     10.61381
_cell_angle_alpha  72.62965
_cell_angle_beta   76.36361
_cell_angle_gamma  71.52060
_cell_volume       375.24505
_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 0.91716 0.41697 0.74909 1.00000
  Pm2 Pm 0.08284 0.58303 0.25091 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.33364 0.33275 0.00001 1.00000
  Ho3 Ho 0.41539 0.91862 0.25029 1.00000
  Ho4 Ho 0.58461 0.08138 0.74971 1.00000
  Ho5 Ho 0.66636 0.66725 0.99999 1.00000
  Er1 Er 0.83249 0.83511 0.50005 1.00000
  Er2 Er 0.24862 0.75186 0.75039 1.00000
  Er3 Er 0.75138 0.24814 0.24961 1.00000
  Er4 Er 0.16751 0.16489 0.49995 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000
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