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Pm12Nd2Er5

Alexandria ALEX

Alex-ID: agm005673089 · Space group: C2/m (#12)

Basic Information

Formula
Pm12Nd2Er5
Alex-ID
agm005673089
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
641.66
ų
Cell a
11.6830
Å
Cell b
8.7408
Å
Cell c
9.4167
Å
α angle
70.80
°
β angle
90.00
°
γ angle
131.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12Nd2Er5
Pm
12.00 · 63.2%
Nd
2.00 · 10.5%
Er
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
0.1124
eV/atom
Corrected total energy
-87.2302
eV
Raw total energy
-87.2302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.2742
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B5C12_218_spg12

Decomposition

Pm Pm2Nd PmEr2

Computed at

2023-06-26 03:06:17.747597

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: agm005673089).

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 agm005673089
data_agm005673089
_cell_length_a     11.68302
_cell_length_b     8.74084
_cell_length_c     9.41666
_cell_angle_alpha  70.80164
_cell_angle_beta   90.00023
_cell_angle_gamma  131.93583
_cell_volume       641.65906
_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 0.11687 0.23374 0.05925 1.00000
  Pm2 Pm 0.04933 0.60848 0.80203 1.00000
  Pm3 Pm 0.55915 0.60848 0.80203 1.00000
  Pm4 Pm 0.17199 0.78396 0.41725 1.00000
  Pm5 Pm 0.61196 0.78396 0.41725 1.00000
  Pm6 Pm 0.42194 0.84387 0.78259 1.00000
  Pm7 Pm 0.57806 0.15613 0.21741 1.00000
  Pm8 Pm 0.82801 0.21604 0.58275 1.00000
  Pm9 Pm 0.38804 0.21604 0.58275 1.00000
  Pm10 Pm 0.95067 0.39152 0.19797 1.00000
  Pm11 Pm 0.44085 0.39152 0.19797 1.00000
  Pm12 Pm 0.88313 0.76626 0.94075 1.00000
  Nd1 Nd 0.72545 0.00000 0.00000 1.00000
  Nd2 Nd 0.27455 1.00000 1.00000 1.00000
  Er1 Er 0.19643 0.39285 0.66103 1.00000
  Er2 Er 0.31003 0.62006 0.23423 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.68997 0.37994 0.76577 1.00000
  Er5 Er 0.80357 0.60715 0.33897 1.00000
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