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Ca2Pr3Nd

Alexandria ALEX

Alex-ID: agm017147377 · Space group: C2/c (#15)

Basic Information

Formula
Ca2Pr3Nd
Alex-ID
agm017147377
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
447.45
ų
Cell a
9.9366
Å
Cell b
9.9366
Å
Cell c
6.4765
Å
α angle
90.03
°
β angle
89.97
°
γ angle
135.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr3Nd
Ca
4.00 · 33.3%
Pr
6.00 · 50.0%
Nd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0672
eV/atom
Formation energy
0.0671
eV/atom
Corrected total energy
-45.4514
eV
Raw total energy
-45.4514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
18.7438
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB2C3_784_spg63

Decomposition

PrNd2 Ca Pr

Computed at

2025-04-13 13:06:45

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: agm017147377).

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 agm017147377
data_agm017147377
_cell_length_a     9.93662
_cell_length_b     9.93662
_cell_length_c     6.47654
_cell_angle_alpha  90.02737
_cell_angle_beta   89.97263
_cell_angle_gamma  135.59527
_cell_volume       447.45151
_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
  Ca1 Ca 0.79153 0.45723 0.41320 1.00000
  Ca2 Ca 0.54277 0.20847 0.91320 1.00000
  Ca3 Ca 0.45723 0.79153 0.08680 1.00000
  Ca4 Ca 0.20847 0.54277 0.58680 1.00000
  Pr1 Pr 0.63298 0.63298 0.75000 1.00000
  Pr2 Pr 0.36702 0.36702 0.25000 1.00000
  Pr3 Pr 0.03966 0.71984 0.92267 1.00000
  Pr4 Pr 0.71984 0.03966 0.57733 1.00000
  Pr5 Pr 0.28016 0.96034 0.42267 1.00000
  Pr6 Pr 0.96034 0.28016 0.07733 1.00000
  Nd1 Nd 0.87954 0.87954 0.25000 1.00000
  Nd2 Nd 0.12046 0.12046 0.75000 1.00000
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