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Pm2Nd2Er3

Alexandria ALEX

Alex-ID: agm024269255 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Nd2Er3
Alex-ID
agm024269255
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.31
ų
Cell a
6.2205
Å
Cell b
6.2205
Å
Cell c
8.0447
Å
α angle
82.61
°
β angle
97.39
°
γ angle
131.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd2Er3
Pm
2.00 · 28.6%
Nd
2.00 · 28.6%
Er
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0258
eV/atom
Formation energy
0.0207
eV/atom
Corrected total energy
-32.5898
eV
Raw total energy
-32.5898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2875
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_101_spg12

Decomposition

Pm2NdEr6 Pm2Nd Nd

Computed at

2025-05-24 18:35:37

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: agm024269255).

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 agm024269255
data_agm024269255
_cell_length_a     6.22051
_cell_length_b     6.22051
_cell_length_c     8.04474
_cell_angle_alpha  82.61434
_cell_angle_beta   97.38566
_cell_angle_gamma  131.64304
_cell_volume       230.30523
_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 0.28634 0.71366 0.85565 1.00000
  Pm2 Pm 0.71366 0.28634 0.14435 1.00000
  Nd1 Nd 0.42890 0.57110 0.28698 1.00000
  Nd2 Nd 0.57110 0.42890 0.71302 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.85660 0.14340 0.57177 1.00000
  Er3 Er 0.14340 0.85660 0.42823 1.00000
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