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Pm4Nd3Er5

Alexandria ALEX

Alex-ID: agm005697824 · Space group: P-1 (#2)

Basic Information

Formula
Pm4Nd3Er5
Alex-ID
agm005697824
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
394.80
ų
Cell a
7.1903
Å
Cell b
11.3749
Å
Cell c
12.9705
Å
α angle
151.29
°
β angle
56.38
°
γ angle
129.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd3Er5
Pm
4.00 · 33.3%
Nd
3.00 · 25.0%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0231
eV/atom
Formation energy
0.0178
eV/atom
Corrected total energy
-55.9202
eV
Raw total energy
-55.9202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
15.6486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

Pm2NdEr6 Pm2Nd Nd

Computed at

2023-06-29 13:54:13.121511

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: agm005697824).

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 agm005697824
data_agm005697824
_cell_length_a     7.19029
_cell_length_b     11.37491
_cell_length_c     12.97054
_cell_angle_alpha  151.29293
_cell_angle_beta   56.38114
_cell_angle_gamma  129.21470
_cell_volume       394.79553
_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 0.91726 0.83684 0.66899 1.00000
  Pm2 Pm 0.83023 0.66148 0.83158 1.00000
  Pm3 Pm 0.16977 0.33852 0.16842 1.00000
  Pm4 Pm 0.08274 0.16316 0.33101 1.00000
  Nd1 Nd 0.58176 0.16395 0.33161 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.41824 0.83605 0.66839 1.00000
  Er1 Er 0.33020 0.66487 0.83463 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Er3 Er 0.75096 0.50059 0.00045 1.00000
  Er4 Er 0.24904 0.49941 0.99955 1.00000
  Er5 Er 0.66980 0.33513 0.16537 1.00000
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