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PmNdEr

Alexandria ALEX

Alex-ID: agm013908613 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
PmNdEr
Alex-ID
agm013908613
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
200.37
ų
Cell a
3.6226
Å
Cell b
3.6226
Å
Cell c
15.2681
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
0.0288
eV/atom
Formation energy
0.0242
eV/atom
Corrected total energy
-28.0266
eV
Raw total energy
-28.0266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.6757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_168_spg139

Decomposition

Pm2NdEr6 Pm2Nd Nd

Computed at

2025-04-16 02:51:12

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: agm013908613).

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 agm013908613
data_agm013908613
_cell_length_a     3.62265
_cell_length_b     3.62265
_cell_length_c     15.26809
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.37190
_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 0.91520 1.00000
  Pm2 Pm 0.00000 0.50000 0.08480 1.00000
  Nd1 Nd 0.00000 0.50000 0.41395 1.00000
  Nd2 Nd 0.50000 0.00000 0.58605 1.00000
  Er1 Er 0.50000 0.00000 0.24854 1.00000
  Er2 Er 0.00000 0.50000 0.75146 1.00000
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