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Pm(Nd2Er)2

Alexandria ALEX

Alex-ID: agm024559620 · Space group: C2/m (#12)

Basic Information

Formula
Pm(Nd2Er)2
Alex-ID
agm024559620
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.76
ų
Cell a
6.2435
Å
Cell b
6.2435
Å
Cell c
10.9278
Å
α angle
84.45
°
β angle
95.55
°
γ angle
146.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Nd2Er)2
Pm
1.00 · 14.3%
Nd
4.00 · 57.1%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
0.0228
eV/atom
Corrected total energy
-32.8063
eV
Raw total energy
-32.8063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1917_spg2

Decomposition

Pm2NdEr6 Pm2Nd Nd

Computed at

2025-04-18 17:08:39

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: agm024559620).

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 agm024559620
data_agm024559620
_cell_length_a     6.24349
_cell_length_b     6.24349
_cell_length_c     10.92785
_cell_angle_alpha  84.45227
_cell_angle_beta   95.54773
_cell_angle_gamma  146.19949
_cell_volume       235.76127
_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 0.50000 1.00000
  Nd1 Nd 0.42756 0.57244 0.21785 1.00000
  Nd2 Nd 0.57244 0.42756 0.78215 1.00000
  Nd3 Nd 0.85727 0.14273 0.92568 1.00000
  Nd4 Nd 0.14273 0.85727 0.07432 1.00000
  Er1 Er 0.28616 0.71384 0.63875 1.00000
  Er2 Er 0.71384 0.28616 0.36125 1.00000
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