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Pm5(YEr)2

Alexandria ALEX

Alex-ID: agm009734501 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(YEr)2
Alex-ID
agm009734501
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.16
ų
Cell a
6.2310
Å
Cell b
6.2310
Å
Cell c
15.2576
Å
α angle
65.95
°
β angle
65.95
°
γ angle
33.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(YEr)2
Pm
5.00 · 55.6%
Y
2.00 · 22.2%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-45.6570
eV
Raw total energy
-45.6570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.8107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1087_spg12

Decomposition

Pm5Y PmY2 PmEr2

Computed at

2024-05-16 00:04:21.005969

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: agm009734501).

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 agm009734501
data_agm009734501
_cell_length_a     6.23096
_cell_length_b     6.23096
_cell_length_c     15.25764
_cell_angle_alpha  65.95462
_cell_angle_beta   65.95462
_cell_angle_gamma  33.66809
_cell_volume       297.15883
_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 0.00049 0.00049 0.66352 1.00000
  Pm2 Pm 0.99951 0.99951 0.33648 1.00000
  Pm3 Pm 0.66716 0.66716 0.77548 1.00000
  Pm4 Pm 0.33284 0.33284 0.22452 1.00000
  Pm5 Pm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.66699 0.66699 0.11163 1.00000
  Y2 Y 0.33301 0.33301 0.88837 1.00000
  Er1 Er 0.66778 0.66778 0.44534 1.00000
  Er2 Er 0.33222 0.33222 0.55466 1.00000
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