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Ca2Pr7Nd12

Alexandria ALEX

Alex-ID: agm005671195 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ca2Pr7Nd12
Alex-ID
agm005671195
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
761.32
ų
Cell a
3.6802
Å
Cell b
15.4554
Å
Cell c
15.4554
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr7Nd12
Ca
2.00 · 9.5%
Pr
7.00 · 33.3%
Nd
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
0.0461
eV/atom
Corrected total energy
-93.7915
eV
Raw total energy
-93.7915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.1232
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B7C12_15_spg174

Decomposition

PrNd2 Ca Pr

Computed at

2023-06-21 06:42:14.329517

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: agm005671195).

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 agm005671195
data_agm005671195
_cell_length_a     3.68022
_cell_length_b     15.45540
_cell_length_c     15.45540
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       761.31625
_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 0.50000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.66667 0.33333 1.00000
  Pr1 Pr 0.00000 0.33333 0.66667 1.00000
  Pr2 Pr 0.00000 0.04591 0.81156 1.00000
  Pr3 Pr 0.00000 0.76566 0.95409 1.00000
  Pr4 Pr 0.00000 0.18844 0.23434 1.00000
  Pr5 Pr 0.50000 0.61989 0.52002 1.00000
  Pr6 Pr 0.50000 0.90013 0.38011 1.00000
  Pr7 Pr 0.50000 0.47998 0.09987 1.00000
  Nd1 Nd 0.50000 0.87138 0.58966 1.00000
  Nd2 Nd 0.50000 0.71828 0.12862 1.00000
  Nd3 Nd 0.50000 0.41034 0.28172 1.00000
  Nd4 Nd 0.50000 0.26710 0.83675 1.00000
  Nd5 Nd 0.50000 0.56965 0.73290 1.00000
  Nd6 Nd 0.50000 0.16325 0.43035 1.00000
  Nd7 Nd 0.00000 0.08358 0.59673 1.00000
  Nd8 Nd 0.00000 0.51315 0.91642 1.00000
  Nd9 Nd 0.00000 0.40327 0.48685 1.00000
  Nd10 Nd 0.00000 0.78994 0.74449 1.00000
  Nd11 Nd 0.00000 0.95455 0.21006 1.00000
  Nd12 Nd 0.00000 0.25551 0.04545 1.00000
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