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Pm4NdEr2

Alexandria ALEX

Alex-ID: agm005873296 · Space group: Fdd2 (#43)

Basic Information

Formula
Pm4NdEr2
Alex-ID
agm005873296
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
470.99
ų
Cell a
12.5696
Å
Cell b
12.5696
Å
Cell c
6.8133
Å
α angle
97.01
°
β angle
97.01
°
γ angle
150.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4NdEr2
Pm
8.00 · 57.1%
Nd
2.00 · 14.3%
Er
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0633
eV/atom
Formation energy
0.0591
eV/atom
Corrected total energy
-64.9733
eV
Raw total energy
-64.9733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.7163
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_2695_spg43

Decomposition

Pm Pm2Nd PmEr2

Computed at

2023-10-14 03:57:59

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: agm005873296).

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 agm005873296
data_agm005873296
_cell_length_a     12.56964
_cell_length_b     12.56962
_cell_length_c     6.81331
_cell_angle_alpha  97.00584
_cell_angle_beta   97.00693
_cell_angle_gamma  150.19791
_cell_volume       470.99099
_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 0.71575 0.17913 0.87022 1.00000
  Pm2 Pm 0.17913 0.71576 0.37022 1.00000
  Pm3 Pm 0.18485 0.79179 0.89985 1.00000
  Pm4 Pm 0.79178 0.18485 0.39984 1.00000
  Pm5 Pm 0.03517 0.14203 0.60047 1.00000
  Pm6 Pm 0.55912 0.59580 0.13002 1.00000
  Pm7 Pm 0.59580 0.55913 0.63002 1.00000
  Pm8 Pm 0.14204 0.03517 0.10046 1.00000
  Nd1 Nd 0.42722 0.67717 0.50039 1.00000
  Nd2 Nd 0.67717 0.42721 0.00039 1.00000
  Er1 Er 0.62047 0.30281 0.44713 1.00000
  Er2 Er 0.92382 0.10614 0.05341 1.00000
  Er3 Er 0.10614 0.92381 0.55341 1.00000
  Er4 Er 0.30280 0.62047 0.94712 1.00000
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