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Pm3YEr4

Alexandria ALEX

Alex-ID: agm015524005 · Space group: C2/m (#12)

Basic Information

Formula
Pm3YEr4
Alex-ID
agm015524005
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
255.92
ų
Cell a
12.0562
Å
Cell b
12.0562
Å
Cell c
6.1909
Å
α angle
75.15
°
β angle
104.85
°
γ angle
162.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3YEr4
Pm
3.00 · 37.5%
Y
1.00 · 12.5%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-0.0039
eV/atom
Corrected total energy
-38.9976
eV
Raw total energy
-38.9976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
9.2710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_671_spg12

Decomposition

Pm5Y PmY2 PmEr2

Computed at

2025-01-19 13:41:41

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: agm015524005).

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 agm015524005
data_agm015524005
_cell_length_a     12.05620
_cell_length_b     12.05620
_cell_length_c     6.19093
_cell_angle_alpha  75.14945
_cell_angle_beta   104.85055
_cell_angle_gamma  162.87443
_cell_volume       255.92472
_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 0.74983 0.25017 0.74967 1.00000
  Pm3 Pm 0.25017 0.74983 0.25033 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.37529 0.62471 0.71147 1.00000
  Er2 Er 0.62471 0.37529 0.28853 1.00000
  Er3 Er 0.12482 0.87518 0.78806 1.00000
  Er4 Er 0.87518 0.12482 0.21194 1.00000
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