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Pm2(NdEr)5

Alexandria ALEX

Alex-ID: agm005649243 · Space group: C2/m (#12)

Basic Information

Formula
Pm2(NdEr)5
Alex-ID
agm005649243
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.73
ų
Cell a
5.0796
Å
Cell b
8.0561
Å
Cell c
10.8263
Å
α angle
72.81
°
β angle
76.42
°
γ angle
71.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(NdEr)5
Pm
2.00 · 16.7%
Nd
5.00 · 41.7%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
0.0196
eV/atom
Corrected total energy
-55.9424
eV
Raw total energy
-55.9424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
17.3704
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Pm2NdEr6 Pm2Nd Nd

Computed at

2023-06-19 04:25:30.695819

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: agm005649243).

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 agm005649243
data_agm005649243
_cell_length_a     5.07961
_cell_length_b     8.05611
_cell_length_c     10.82632
_cell_angle_alpha  72.81005
_cell_angle_beta   76.42357
_cell_angle_gamma  71.62379
_cell_volume       396.73346
_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 0.91720 0.41370 0.75189 1.00000
  Pm2 Pm 0.08280 0.58630 0.24811 1.00000
  Nd1 Nd 0.83491 0.83143 0.49875 1.00000
  Nd2 Nd 0.24904 0.74928 0.75263 1.00000
  Nd3 Nd 0.75096 0.25072 0.24737 1.00000
  Nd4 Nd 0.16509 0.16857 0.50125 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.33288 0.33363 0.00061 1.00000
  Er3 Er 0.41768 0.91583 0.24881 1.00000
  Er4 Er 0.58232 0.08417 0.75119 1.00000
  Er5 Er 0.66712 0.66637 0.99939 1.00000
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