Navigation

HEAS Data Platform · Materials Science Database

Pr3NdCd

Alexandria ALEX

Alex-ID: agm005772735 · Space group: C2/m (#12)

Basic Information

Formula
Pr3NdCd
Alex-ID
agm005772735
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
333.25
ų
Cell a
3.8110
Å
Cell b
8.9377
Å
Cell c
10.2310
Å
α angle
103.05
°
β angle
100.71
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3NdCd
Pr
6.00 · 60.0%
Nd
2.00 · 20.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.1108
eV/atom
Corrected total energy
-41.2037
eV
Raw total energy
-41.2037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0273
eV
DOS at Fermi level
11.9928
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1382_spg12

Decomposition

Pr2NdCd3 PrNd2 Pr

Computed at

2023-07-07 13:55:17.899588

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: agm005772735).

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 agm005772735
data_agm005772735
_cell_length_a     3.81100
_cell_length_b     8.93767
_cell_length_c     10.23101
_cell_angle_alpha  103.05164
_cell_angle_beta   100.70841
_cell_angle_gamma  89.99018
_cell_volume       333.25096
_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
  Pr1 Pr 0.61778 0.94242 0.49220 1.00000
  Pr2 Pr 0.21271 0.28219 0.68310 1.00000
  Pr3 Pr 0.41831 0.39572 0.09461 1.00000
  Pr4 Pr 0.22739 0.73712 0.71361 1.00000
  Pr5 Pr 0.41221 0.82892 0.08077 1.00000
  Pr6 Pr 0.60315 0.48752 0.46177 1.00000
  Nd1 Nd 0.81932 0.07455 0.89741 1.00000
  Nd2 Nd 0.01130 0.15011 0.27797 1.00000
  Cd1 Cd 0.01693 0.68274 0.29043 1.00000
  Cd2 Cd 0.81339 0.54185 0.88487 1.00000
Get direct link