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PmNdEr

Alexandria ALEX

Alex-ID: agm017706594 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PmNdEr
Alex-ID
agm017706594
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
200.01
ų
Cell a
3.6124
Å
Cell b
3.6124
Å
Cell c
15.3269
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNdEr
Pm
2.00 · 33.3%
Nd
2.00 · 33.3%
Er
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
0.0235
eV/atom
Corrected total energy
-28.0307
eV
Raw total energy
-28.0307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
8.2836
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_599_spg139

Decomposition

Pm2NdEr6 Pm2Nd Nd

Computed at

2025-04-15 02:00:25

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: agm017706594).

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 agm017706594
data_agm017706594
_cell_length_a     3.61239
_cell_length_b     3.61239
_cell_length_c     15.32690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.00666
_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 0.00000 0.91466 1.00000
  Pm2 Pm 0.00000 0.50000 0.08534 1.00000
  Nd1 Nd 0.50000 0.00000 0.25546 1.00000
  Nd2 Nd 0.00000 0.50000 0.74454 1.00000
  Er1 Er 0.00000 0.50000 0.42136 1.00000
  Er2 Er 0.50000 0.00000 0.57864 1.00000
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