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Pm2Nd5Y12

Alexandria ALEX

Alex-ID: agm005654572 · Space group: P-1 (#2)

Basic Information

Formula
Pm2Nd5Y12
Alex-ID
agm005654572
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
644.17
ų
Cell a
6.8161
Å
Cell b
14.2965
Å
Cell c
14.2091
Å
α angle
150.89
°
β angle
84.36
°
γ angle
102.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd5Y12
Pm
2.00 · 10.5%
Nd
5.00 · 26.3%
Y
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0987
eV/atom
Formation energy
0.0888
eV/atom
Corrected total energy
-109.2322
eV
Raw total energy
-109.2322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.7512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_345_spg2

Decomposition

Pm(NdY3)2 NdY2 PmNd3Y4

Computed at

2023-06-26 18:28:23.846325

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: agm005654572).

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 agm005654572
data_agm005654572
_cell_length_a     6.81608
_cell_length_b     14.29654
_cell_length_c     14.20908
_cell_angle_alpha  150.88967
_cell_angle_beta   84.35942
_cell_angle_gamma  102.70069
_cell_volume       644.16501
_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 0.73060 0.92348 0.93839 1.00000
  Pm2 Pm 0.26940 0.07652 0.06161 1.00000
  Nd1 Nd 0.26879 0.58050 0.56011 1.00000
  Nd2 Nd 0.39120 0.77875 0.37441 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.60880 0.22125 0.62559 1.00000
  Nd5 Nd 0.73121 0.41950 0.43989 1.00000
  Y1 Y 0.96536 0.15141 0.35993 1.00000
  Y2 Y 0.14846 0.55904 0.96233 1.00000
  Y3 Y 0.66532 0.71260 0.10042 1.00000
  Y4 Y 0.03219 0.34434 0.15679 1.00000
  Y5 Y 0.56920 0.48729 0.27944 1.00000
  Y6 Y 0.58541 0.00763 0.78162 1.00000
  Y7 Y 0.41459 0.99237 0.21838 1.00000
  Y8 Y 0.96781 0.65566 0.84321 1.00000
  Y9 Y 0.43080 0.51271 0.72056 1.00000
  Y10 Y 0.85154 0.44096 0.03767 1.00000
  Y11 Y 0.33468 0.28740 0.89958 1.00000
  Y12 Y 0.03464 0.84859 0.64007 1.00000
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