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Pm4Nd2Er5

Alexandria ALEX

Alex-ID: agm005648201 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Nd2Er5
Alex-ID
agm005648201
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
363.12
ų
Cell a
3.5558
Å
Cell b
8.7325
Å
Cell c
13.0900
Å
α angle
97.06
°
β angle
114.00
°
γ angle
78.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd2Er5
Pm
4.00 · 36.4%
Nd
2.00 · 18.2%
Er
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
0.0509
eV/atom
Corrected total energy
-50.8017
eV
Raw total energy
-50.8017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4511
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B4C5_927_spg12

Decomposition

Pm2NdEr6 Pm2Nd

Computed at

2023-06-24 07:54:02.367082

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: agm005648201).

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 agm005648201
data_agm005648201
_cell_length_a     3.55576
_cell_length_b     8.73251
_cell_length_c     13.08997
_cell_angle_alpha  97.06074
_cell_angle_beta   114.00414
_cell_angle_gamma  78.21863
_cell_volume       363.11810
_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 0.81347 0.42543 0.35193 1.00000
  Pm2 Pm 0.93066 0.34743 0.06988 1.00000
  Pm3 Pm 0.18653 0.57457 0.64807 1.00000
  Pm4 Pm 0.06934 0.65257 0.93012 1.00000
  Nd1 Nd 0.07285 0.28823 0.81050 1.00000
  Nd2 Nd 0.92715 0.71177 0.18950 1.00000
  Er1 Er 0.36741 0.05980 0.26524 1.00000
  Er2 Er 0.63259 0.94020 0.73476 1.00000
  Er3 Er 0.27397 0.82539 0.45755 1.00000
  Er4 Er 0.50000 0.00000 0.00000 1.00000
  Er5 Er 0.72603 0.17461 0.54245 1.00000
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