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Pm3PrNd2

Alexandria ALEX

Alex-ID: agm019782823 · Space group: Imma (#74)

Basic Information

Formula
Pm3PrNd2
Alex-ID
agm019782823
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
421.13
ų
Cell a
9.7223
Å
Cell b
9.7223
Å
Cell c
10.3920
Å
α angle
57.72
°
β angle
122.28
°
γ angle
149.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3PrNd2
Pm
6.00 · 50.0%
Pr
2.00 · 16.7%
Nd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
0.0164
eV/atom
Corrected total energy
-56.9646
eV
Raw total energy
-56.9646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
18.6657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1013_spg15

Decomposition

PrNd2 Pr Pm2Nd

Computed at

2025-04-14 06:04:47

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: agm019782823).

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 agm019782823
data_agm019782823
_cell_length_a     9.72235
_cell_length_b     9.72235
_cell_length_c     10.39203
_cell_angle_alpha  57.71628
_cell_angle_beta   122.28372
_cell_angle_gamma  148.99729
_cell_volume       421.12761
_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 0.83341 0.16659 0.83401 1.00000
  Pm2 Pm 0.16662 0.83338 0.66722 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.16659 0.83341 0.16599 1.00000
  Pm5 Pm 0.50000 0.50000 0.00000 1.00000
  Pm6 Pm 0.83338 0.16662 0.33278 1.00000
  Pr1 Pr 0.66627 0.33373 0.41628 1.00000
  Pr2 Pr 0.33373 0.66627 0.58372 1.00000
  Nd1 Nd 0.33328 0.66672 0.08328 1.00000
  Nd2 Nd 0.00044 0.99956 0.75044 1.00000
  Nd3 Nd 0.66672 0.33328 0.91672 1.00000
  Nd4 Nd 0.99956 0.00044 0.24956 1.00000
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