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Pm4Nd7Er

Alexandria ALEX

Alex-ID: agm003669933 · Space group: C2/m (#12)

Basic Information

Formula
Pm4Nd7Er
Alex-ID
agm003669933
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
423.31
ų
Cell a
6.0815
Å
Cell b
9.8843
Å
Cell c
8.7642
Å
α angle
60.33
°
β angle
69.70
°
γ angle
72.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd7Er
Pm
4.00 · 33.3%
Nd
7.00 · 58.3%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2177
eV/atom
Formation energy
0.2153
eV/atom
Corrected total energy
-54.3888
eV
Raw total energy
-54.3888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
19.0884
Total magnetisation
-0.4432
μB

Additional Information

Prototype ID

AB4C7_93_spg12

Decomposition

Pm2NdEr6 Pm2Nd Nd

Computed at

2022-04-20 12:39:17.426134

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: agm003669933).

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 agm003669933
data_agm003669933
_cell_length_a     6.08152
_cell_length_b     9.88432
_cell_length_c     8.76419
_cell_angle_alpha  60.32961
_cell_angle_beta   69.69895
_cell_angle_gamma  72.08325
_cell_volume       423.31087
_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 0.57367 0.30030 0.55237 1.00000
  Pm2 Pm 0.42633 0.69970 0.44763 1.00000
  Pm3 Pm 0.67354 0.61105 0.04187 1.00000
  Pm4 Pm 0.32646 0.38895 0.95813 1.00000
  Nd1 Nd 0.79211 0.87526 0.54052 1.00000
  Nd2 Nd 0.20789 0.12474 0.45948 1.00000
  Nd3 Nd 0.08112 0.56398 0.27378 1.00000
  Nd4 Nd 0.91888 0.43602 0.72622 1.00000
  Nd5 Nd 0.20755 0.77626 0.80864 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.79245 0.22374 0.19136 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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