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Pm2Pr(NdEr2)2

Alexandria ALEX

Alex-ID: agm030201175 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr(NdEr2)2
Alex-ID
agm030201175
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
297.12
ų
Cell a
9.5926
Å
Cell b
9.5926
Å
Cell c
9.6400
Å
α angle
64.79
°
β angle
115.21
°
γ angle
158.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr(NdEr2)2
Pm
2.00 · 22.2%
Pr
1.00 · 11.1%
Nd
2.00 · 22.2%
Er
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-42.0921
eV
Raw total energy
-42.0921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0681
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

PrNd2 Pm2Nd Pm2NdEr6 Pr

Computed at

2025-01-25 01:21:50

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: agm030201175).

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 agm030201175
data_agm030201175
_cell_length_a     9.59255
_cell_length_b     9.59255
_cell_length_c     9.64003
_cell_angle_alpha  64.79406
_cell_angle_beta   115.20594
_cell_angle_gamma  158.17745
_cell_volume       297.11682
_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 0.85278 0.14722 0.33693 1.00000
  Pm2 Pm 0.14722 0.85278 0.66307 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33339 0.66661 0.99684 1.00000
  Nd2 Nd 0.66661 0.33339 0.00316 1.00000
  Er1 Er 0.81463 0.18537 0.66224 1.00000
  Er2 Er 0.18537 0.81463 0.33776 1.00000
  Er3 Er 0.51968 0.48032 0.33467 1.00000
  Er4 Er 0.48032 0.51968 0.66533 1.00000
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