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Ca2Pr5Nd12

Alexandria ALEX

Alex-ID: agm005674356 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Pr5Nd12
Alex-ID
agm005674356
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
705.82
ų
Cell a
7.1688
Å
Cell b
9.4897
Å
Cell c
11.5482
Å
α angle
102.94
°
β angle
90.00
°
γ angle
112.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr5Nd12
Ca
2.00 · 10.5%
Pr
5.00 · 26.3%
Nd
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2254
eV/atom
Formation energy
0.2252
eV/atom
Corrected total energy
-80.9143
eV
Raw total energy
-80.9143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.9973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_112_spg12

Decomposition

PrNd2 Ca Nd

Computed at

2023-06-23 06:32:38.646697

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: agm005674356).

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 agm005674356
data_agm005674356
_cell_length_a     7.16884
_cell_length_b     9.48971
_cell_length_c     11.54819
_cell_angle_alpha  102.94328
_cell_angle_beta   90.00000
_cell_angle_gamma  112.19232
_cell_volume       705.82190
_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 0.74287 0.00000 0.00000 1.00000
  Ca2 Ca 0.25713 1.00000 1.00000 1.00000
  Pr1 Pr 0.21312 0.42624 0.50396 1.00000
  Pr2 Pr 0.21670 0.43340 0.99591 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.78330 0.56660 0.00409 1.00000
  Pr5 Pr 0.78688 0.57376 0.49604 1.00000
  Nd1 Nd 0.05346 0.10691 0.26739 1.00000
  Nd2 Nd 0.07896 0.61816 0.77380 1.00000
  Nd3 Nd 0.53920 0.61816 0.77380 1.00000
  Nd4 Nd 0.15250 0.77299 0.25173 1.00000
  Nd5 Nd 0.62049 0.77299 0.25173 1.00000
  Nd6 Nd 0.42350 0.84700 0.57828 1.00000
  Nd7 Nd 0.57650 0.15300 0.42172 1.00000
  Nd8 Nd 0.84750 0.22701 0.74827 1.00000
  Nd9 Nd 0.37951 0.22701 0.74827 1.00000
  Nd10 Nd 0.92104 0.38184 0.22620 1.00000
  Nd11 Nd 0.46080 0.38184 0.22620 1.00000
  Nd12 Nd 0.94654 0.89309 0.73261 1.00000
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