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Pm2Nd3Y7

Alexandria ALEX

Alex-ID: agm005602181 · Space group: P2/m (#10)

Basic Information

Formula
Pm2Nd3Y7
Alex-ID
agm005602181
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
432.37
ų
Cell a
5.6990
Å
Cell b
6.1272
Å
Cell c
12.4268
Å
α angle
94.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd3Y7
Pm
2.00 · 16.7%
Nd
3.00 · 25.0%
Y
7.00 · 58.3%

Energy & Stability

Energy above hull
0.3121
eV/atom
Formation energy
0.3025
eV/atom
Corrected total energy
-65.4299
eV
Raw total energy
-65.4299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
20.6515
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C7_105_spg10

Decomposition

Pm(NdY3)2 Pm3NdY4 PmNd3Y4

Computed at

2023-06-13 18:32:36.062188

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: agm005602181).

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 agm005602181
data_agm005602181
_cell_length_a     5.69900
_cell_length_b     6.12715
_cell_length_c     12.42675
_cell_angle_alpha  94.85541
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00004
_cell_volume       432.36796
_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 0.50000 0.63825 0.29088 1.00000
  Pm2 Pm 0.50000 0.36175 0.70912 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 1.00000 0.96981 0.32421 1.00000
  Nd3 Nd 0.00000 0.03019 0.67579 1.00000
  Y1 Y 0.50000 0.22655 0.43922 1.00000
  Y2 Y 0.50000 0.77345 0.56078 1.00000
  Y3 Y 0.00000 0.45656 0.17331 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Y5 Y 1.00000 0.54344 0.82669 1.00000
  Y6 Y 0.50000 0.90953 0.84030 1.00000
  Y7 Y 0.50000 0.09047 0.15970 1.00000
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