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Pm3(Nd2Er)2

Alexandria ALEX

Alex-ID: agm005589757 · Space group: P-1 (#2)

Basic Information

Formula
Pm3(Nd2Er)2
Alex-ID
agm005589757
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
304.85
ų
Cell a
6.2853
Å
Cell b
6.2900
Å
Cell c
13.0815
Å
α angle
118.62
°
β angle
103.87
°
γ angle
120.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(Nd2Er)2
Pm
3.00 · 33.3%
Nd
4.00 · 44.4%
Er
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0208
eV/atom
Formation energy
0.0172
eV/atom
Corrected total energy
-42.3127
eV
Raw total energy
-42.3127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7024
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_284_spg2

Decomposition

Pm2NdEr6 Pm2Nd Nd

Computed at

2023-06-27 12:31:03.023951

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: agm005589757).

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 agm005589757
data_agm005589757
_cell_length_a     6.28533
_cell_length_b     6.28999
_cell_length_c     13.08148
_cell_angle_alpha  118.62402
_cell_angle_beta   103.87378
_cell_angle_gamma  120.03672
_cell_volume       304.84769
_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 0.55356 0.10975 0.66488 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.44644 0.89025 0.33512 1.00000
  Nd1 Nd 0.66577 0.33110 0.00001 1.00000
  Nd2 Nd 0.33423 0.66890 0.99999 1.00000
  Nd3 Nd 0.88875 0.77734 0.66555 1.00000
  Nd4 Nd 0.11125 0.22266 0.33445 1.00000
  Er1 Er 0.77997 0.55913 0.33517 1.00000
  Er2 Er 0.22003 0.44087 0.66483 1.00000
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