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Pm5(NdY6)2

Alexandria ALEX

Alex-ID: agm005654557 · Space group: P-1 (#2)

Basic Information

Formula
Pm5(NdY6)2
Alex-ID
agm005654557
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
627.80
ų
Cell a
6.2512
Å
Cell b
12.9913
Å
Cell c
12.9794
Å
α angle
136.96
°
β angle
66.20
°
γ angle
118.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(NdY6)2
Pm
5.00 · 26.3%
Nd
2.00 · 10.5%
Y
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
0.0158
eV/atom
Corrected total energy
-110.5551
eV
Raw total energy
-110.5551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.6296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_487_spg2

Decomposition

Pm2NdY6 Pm3NdY4 PmY2

Computed at

2023-06-26 15:40:23.446348

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: agm005654557).

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 agm005654557
data_agm005654557
_cell_length_a     6.25124
_cell_length_b     12.99134
_cell_length_c     12.97943
_cell_angle_alpha  136.96175
_cell_angle_beta   66.20355
_cell_angle_gamma  118.85579
_cell_volume       627.80114
_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 0.63120 0.68432 0.76331 1.00000
  Pm2 Pm 0.42084 0.79044 0.34288 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.57916 0.20956 0.65712 1.00000
  Pm5 Pm 0.36880 0.31568 0.23669 1.00000
  Nd1 Nd 0.79012 0.10588 0.07898 1.00000
  Nd2 Nd 0.20988 0.89412 0.92102 1.00000
  Y1 Y 0.89429 0.05220 0.28987 1.00000
  Y2 Y 0.15812 0.42044 0.81547 1.00000
  Y3 Y 0.73547 0.62930 0.97266 1.00000
  Y4 Y 0.94758 0.52621 0.39448 1.00000
  Y5 Y 0.52569 0.73567 0.55164 1.00000
  Y6 Y 0.68476 0.15937 0.86885 1.00000
  Y7 Y 0.31524 0.84063 0.13115 1.00000
  Y8 Y 0.05242 0.47379 0.60552 1.00000
  Y9 Y 0.47431 0.26433 0.44836 1.00000
  Y10 Y 0.84188 0.57956 0.18453 1.00000
  Y11 Y 0.26453 0.37070 0.02734 1.00000
  Y12 Y 0.10571 0.94780 0.71013 1.00000
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