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Pm4Y4Er3

Alexandria ALEX

Alex-ID: agm005703327 · Space group: Immm (#71)

Basic Information

Formula
Pm4Y4Er3
Alex-ID
agm005703327
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
370.11
ų
Cell a
3.6110
Å
Cell b
9.3029
Å
Cell c
12.0949
Å
α angle
112.62
°
β angle
98.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Y4Er3
Pm
4.00 · 36.4%
Y
4.00 · 36.4%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1311
eV/atom
Formation energy
0.1232
eV/atom
Corrected total energy
-57.1877
eV
Raw total energy
-57.1877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.2451
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

Pm5Y PmY2 PmEr2

Computed at

2023-06-30 04:44:24.942772

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: agm005703327).

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 agm005703327
data_agm005703327
_cell_length_a     3.61095
_cell_length_b     9.30287
_cell_length_c     12.09485
_cell_angle_alpha  112.61776
_cell_angle_beta   98.58329
_cell_angle_gamma  89.99998
_cell_volume       370.11104
_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 0.64213 0.46350 0.28419 1.00000
  Pm2 Pm 0.35787 0.17931 0.71581 1.00000
  Pm3 Pm 0.35787 0.53650 0.71581 1.00000
  Pm4 Pm 0.64213 0.82069 0.28419 1.00000
  Y1 Y 0.74121 0.24124 0.48248 1.00000
  Y2 Y 0.25879 0.75876 0.51752 1.00000
  Y3 Y 0.50000 0.81823 1.00000 1.00000
  Y4 Y 0.50000 0.18177 0.00000 1.00000
  Er1 Er 0.89159 0.89158 0.78316 1.00000
  Er2 Er 0.10841 0.10842 0.21684 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
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