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PmY3Er8

Alexandria ALEX

Alex-ID: agm014257515 · Space group: Imm2 (#44)

Basic Information

Formula
PmY3Er8
Alex-ID
agm014257515
Elements
3
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
380.73
ų
Cell a
8.4065
Å
Cell b
8.4065
Å
Cell c
8.4065
Å
α angle
136.30
°
β angle
99.63
°
γ angle
96.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmY3Er8
Pm
1.00 · 8.3%
Y
3.00 · 25.0%
Er
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
0.0050
eV/atom
Corrected total energy
-60.5828
eV
Raw total energy
-60.5828
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
22.0782
Total magnetisation
0.0041
μB

Additional Information

Prototype ID

AB3C8_587_spg71

Decomposition

Pm2Er7 PmY2 YEr5

Computed at

2025-03-07 21:32:44

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: agm014257515).

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 agm014257515
data_agm014257515
_cell_length_a     8.40653
_cell_length_b     8.40653
_cell_length_c     8.40653
_cell_angle_alpha  136.30216
_cell_angle_beta   99.62888
_cell_angle_gamma  96.30039
_cell_volume       380.73414
_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 0.50000 0.66346 0.16346 1.00000
  Y1 Y 0.24950 0.75109 0.50159 1.00000
  Y2 Y 0.75050 0.25209 0.50159 1.00000
  Y3 Y 0.00000 0.16475 0.16475 1.00000
  Er1 Er 0.83245 0.66854 0.50099 1.00000
  Er2 Er 0.33148 0.16852 0.50000 1.00000
  Er3 Er 0.16755 0.66854 0.83609 1.00000
  Er4 Er 0.66852 0.16852 0.83704 1.00000
  Er5 Er 0.91827 0.74968 0.16664 1.00000
  Er6 Er 0.58303 0.74968 0.83141 1.00000
  Er7 Er 0.08173 0.24837 0.83141 1.00000
  Er8 Er 0.41696 0.24837 0.16664 1.00000
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