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Pm2Nd5Th4

Alexandria ALEX

Alex-ID: agm005664064 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Nd5Th4
Alex-ID
agm005664064
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.52
ų
Cell a
3.4666
Å
Cell b
9.7003
Å
Cell c
12.0292
Å
α angle
86.47
°
β angle
98.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Nd5Th4
Pm
2.00 · 18.2%
Nd
5.00 · 45.5%
Th
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3239
eV/atom
Formation energy
0.3230
eV/atom
Corrected total energy
-59.4999
eV
Raw total energy
-59.4999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_715_spg12

Decomposition

Pm2Nd Nd Th

Computed at

2023-06-22 08:45:44.766276

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: agm005664064).

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 agm005664064
data_agm005664064
_cell_length_a     3.46664
_cell_length_b     9.70027
_cell_length_c     12.02922
_cell_angle_alpha  86.47481
_cell_angle_beta   98.28461
_cell_angle_gamma  89.99980
_cell_volume       399.51591
_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 0.25972 0.32863 0.51944 1.00000
  Pm2 Pm 0.74028 0.67137 0.48056 1.00000
  Nd1 Nd 0.85538 0.90831 0.71075 1.00000
  Nd2 Nd 0.14462 0.09169 0.28925 1.00000
  Nd3 Nd 0.87229 0.51593 0.74457 1.00000
  Nd4 Nd 0.50000 0.00000 0.00000 1.00000
  Nd5 Nd 0.12771 0.48407 0.25543 1.00000
  Th1 Th 0.38780 0.20519 0.77559 1.00000
  Th2 Th 0.00282 0.32569 0.00565 1.00000
  Th3 Th 0.61220 0.79481 0.22441 1.00000
  Th4 Th 0.99718 0.67431 0.99435 1.00000
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