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Pm3NdEr8

Alexandria ALEX

Alex-ID: agm005958321 · Space group: Immm (#71)

Basic Information

Formula
Pm3NdEr8
Alex-ID
agm005958321
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
412.70
ų
Cell a
8.6441
Å
Cell b
8.6441
Å
Cell c
8.6441
Å
α angle
97.50
°
β angle
136.54
°
γ angle
98.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3NdEr8
Pm
3.00 · 25.0%
Nd
1.00 · 8.3%
Er
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3038
eV/atom
Formation energy
0.2971
eV/atom
Corrected total energy
-51.9622
eV
Raw total energy
-51.9622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
15.9639
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

Pm2NdEr6 PmEr2

Computed at

2023-09-08 14:10:19.870023

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: agm005958321).

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 agm005958321
data_agm005958321
_cell_length_a     8.64409
_cell_length_b     8.64409
_cell_length_c     8.64409
_cell_angle_alpha  97.49971
_cell_angle_beta   136.53807
_cell_angle_gamma  98.25895
_cell_volume       412.70231
_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 0.74901 0.24901 1.00000
  Pm2 Pm 0.50000 0.25099 0.75099 1.00000
  Pm3 Pm 1.00000 0.50000 0.50000 1.00000
  Nd1 Nd 1.00000 0.00000 1.00000 1.00000
  Er1 Er 0.50048 0.25087 0.24974 1.00000
  Er2 Er 0.49952 0.74926 0.75039 1.00000
  Er3 Er 0.99887 0.74913 0.24961 1.00000
  Er4 Er 0.00113 0.25074 0.75026 1.00000
  Er5 Er 0.17089 0.42108 0.25008 1.00000
  Er6 Er 0.82911 0.07920 0.25019 1.00000
  Er7 Er 0.82900 0.57892 0.74981 1.00000
  Er8 Er 0.17100 0.92080 0.74992 1.00000
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