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PmPr2NdEr4

Alexandria ALEX

Alex-ID: agm004866331 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
PmPr2NdEr4
Alex-ID
agm004866331
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
261.89
ų
Cell a
3.6137
Å
Cell b
6.2607
Å
Cell c
13.1583
Å
α angle
61.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr2NdEr4
Pm
1.00 · 12.5%
Pr
2.00 · 25.0%
Nd
1.00 · 12.5%
Er
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
0.0035
eV/atom
Corrected total energy
-37.3139
eV
Raw total energy
-37.3139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
10.0062
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

ABC2D4_459_spg10

Decomposition

Pm(NdEr3)2 Pm2NdEr6 Pr

Computed at

2023-01-28 08:39:13.569483

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: agm004866331).

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 agm004866331
data_agm004866331
_cell_length_a     3.61373
_cell_length_b     6.26069
_cell_length_c     13.15831
_cell_angle_alpha  61.60752
_cell_angle_beta   89.99962
_cell_angle_gamma  89.99971
_cell_volume       261.88941
_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 0.50000 1.00000 1.00000
  Pr1 Pr 0.00000 0.00000 1.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.49999 0.50000 1.00000
  Er1 Er 0.00000 0.91679 0.75041 1.00000
  Er2 Er 1.00000 0.08321 0.24958 1.00000
  Er3 Er 0.50000 0.58302 0.24981 1.00000
  Er4 Er 0.50000 0.41698 0.75018 1.00000
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