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PmNd7Y3

Alexandria ALEX

Alex-ID: agm005962272 · Space group: C2/m (#12)

Basic Information

Formula
PmNd7Y3
Alex-ID
agm005962272
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
392.23
ų
Cell a
6.4838
Å
Cell b
7.8388
Å
Cell c
7.8388
Å
α angle
81.66
°
β angle
94.34
°
γ angle
94.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd7Y3
Pm
1.00 · 9.1%
Nd
7.00 · 63.6%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.2300
eV/atom
Formation energy
0.2251
eV/atom
Corrected total energy
-55.0703
eV
Raw total energy
-55.0703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_118_spg12

Decomposition

PmNd3Y4 Pm2Nd Nd

Computed at

2023-08-12 22:48:08.491815

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: agm005962272).

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 agm005962272
data_agm005962272
_cell_length_a     6.48384
_cell_length_b     7.83880
_cell_length_c     7.83883
_cell_angle_alpha  81.66329
_cell_angle_beta   94.34031
_cell_angle_gamma  94.34010
_cell_volume       392.22599
_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 0.50000 0.50000 1.00000
  Nd1 Nd 0.21340 0.23732 0.23732 1.00000
  Nd2 Nd 0.26024 0.92452 0.57569 1.00000
  Nd3 Nd 0.73976 0.42431 0.07548 1.00000
  Nd4 Nd 0.26024 0.57569 0.92452 1.00000
  Nd5 Nd 0.00000 0.50000 0.50000 1.00000
  Nd6 Nd 0.73976 0.07548 0.42431 1.00000
  Nd7 Nd 0.78660 0.76268 0.76268 1.00000
  Y1 Y 0.00000 0.83056 0.16944 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 1.00000 0.16944 0.83056 1.00000
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