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Pm2NdEr2

Alexandria ALEX

Alex-ID: agm014110469 · Space group: Immm (#71)

Basic Information

Formula
Pm2NdEr2
Alex-ID
agm014110469
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
164.55
ų
Cell a
9.5345
Å
Cell b
9.5345
Å
Cell c
9.5345
Å
α angle
158.19
°
β angle
149.22
°
γ angle
38.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2NdEr2
Pm
2.00 · 40.0%
Nd
1.00 · 20.0%
Er
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-23.3203
eV
Raw total energy
-23.3203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_518_spg71

Decomposition

Pm2NdEr6 Pm2Nd

Computed at

2025-04-15 02:08:45

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: agm014110469).

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 agm014110469
data_agm014110469
_cell_length_a     9.53452
_cell_length_b     9.53452
_cell_length_c     9.53452
_cell_angle_alpha  158.19396
_cell_angle_beta   149.21724
_cell_angle_gamma  38.04187
_cell_volume       164.54720
_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 0.69854 0.19854 0.50000 1.00000
  Pm2 Pm 0.30146 0.80146 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.09991 0.59991 0.50000 1.00000
  Er2 Er 0.90009 0.40009 0.50000 1.00000
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