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Pm4Nd4Er3

Alexandria ALEX

Alex-ID: agm005704249 · Space group: Immm (#71)

Basic Information

Formula
Pm4Nd4Er3
Alex-ID
agm005704249
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
380.24
ų
Cell a
3.6591
Å
Cell b
9.5198
Å
Cell c
12.0481
Å
α angle
113.27
°
β angle
98.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Nd4Er3
Pm
4.00 · 36.4%
Nd
4.00 · 36.4%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1267
eV/atom
Formation energy
0.1225
eV/atom
Corrected total energy
-50.4333
eV
Raw total energy
-50.4333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

Pm2NdEr6 Pm2Nd Nd

Computed at

2023-06-30 01:49:03.871418

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: agm005704249).

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 agm005704249
data_agm005704249
_cell_length_a     3.65915
_cell_length_b     9.51981
_cell_length_c     12.04813
_cell_angle_alpha  113.27069
_cell_angle_beta   98.73453
_cell_angle_gamma  90.00000
_cell_volume       380.24280
_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 0.73835 0.23836 0.47672 1.00000
  Pm2 Pm 0.26165 0.76164 0.52328 1.00000
  Pm3 Pm 0.50000 0.81534 0.00000 1.00000
  Pm4 Pm 0.50000 0.18466 1.00000 1.00000
  Nd1 Nd 0.64262 0.46729 0.28522 1.00000
  Nd2 Nd 0.35738 0.18207 0.71478 1.00000
  Nd3 Nd 0.35738 0.53271 0.71478 1.00000
  Nd4 Nd 0.64262 0.81793 0.28522 1.00000
  Er1 Er 0.89336 0.89336 0.78672 1.00000
  Er2 Er 0.10664 0.10664 0.21328 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
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