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PmNd4Er7

Alexandria ALEX

Alex-ID: agm003669936 · Space group: C2/m (#12)

Basic Information

Formula
PmNd4Er7
Alex-ID
agm003669936
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.65
ų
Cell a
5.8931
Å
Cell b
11.6751
Å
Cell c
6.7412
Å
α angle
83.27
°
β angle
64.08
°
γ angle
75.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd4Er7
Pm
1.00 · 8.3%
Nd
4.00 · 33.3%
Er
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2658
eV/atom
Formation energy
0.2607
eV/atom
Corrected total energy
-52.6511
eV
Raw total energy
-52.6511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
19.6300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

NdEr2 Pm(NdEr3)2 Nd

Computed at

2022-04-20 12:33:05.900521

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: agm003669936).

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 agm003669936
data_agm003669936
_cell_length_a     5.89309
_cell_length_b     11.67513
_cell_length_c     6.74125
_cell_angle_alpha  83.27075
_cell_angle_beta   64.08152
_cell_angle_gamma  75.38173
_cell_volume       403.64640
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.63644 0.22308 0.50404 1.00000
  Nd2 Nd 0.36356 0.77692 0.49596 1.00000
  Nd3 Nd 0.77481 0.66771 0.78268 1.00000
  Nd4 Nd 0.22519 0.33229 0.21732 1.00000
  Er1 Er 0.78912 0.92319 0.49857 1.00000
  Er2 Er 0.21088 0.07681 0.50143 1.00000
  Er3 Er 0.06864 0.68477 0.17795 1.00000
  Er4 Er 0.93136 0.31523 0.82205 1.00000
  Er5 Er 0.36759 0.49575 0.76906 1.00000
  Er6 Er 0.50000 0.00000 0.00000 1.00000
  Er7 Er 0.63241 0.50425 0.23094 1.00000
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