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CaPr5NdSm2

Alexandria ALEX

Alex-ID: agm005177273 · Space group: I4/mcm (#140)

Basic Information

Formula
CaPr5NdSm2
Alex-ID
agm005177273
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
663.11
ų
Cell a
9.4026
Å
Cell b
9.4026
Å
Cell c
10.0231
Å
α angle
117.97
°
β angle
117.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr5NdSm2
Ca
2.00 · 11.1%
Pr
10.00 · 55.6%
Nd
2.00 · 11.1%
Sm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2722
eV/atom
Formation energy
0.2711
eV/atom
Corrected total energy
-75.4031
eV
Raw total energy
-75.4031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.7498
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

PrNd2 PrSm4 Ca Pr

Computed at

2023-01-21 06:26:27.163568

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: agm005177273).

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 agm005177273
data_agm005177273
_cell_length_a     9.40257
_cell_length_b     9.40257
_cell_length_c     10.02309
_cell_angle_alpha  117.97235
_cell_angle_beta   117.97235
_cell_angle_gamma  90.00000
_cell_volume       663.11142
_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 0.25000 0.75000 0.50000 1.00000
  Ca2 Ca 0.75000 0.25000 0.50000 1.00000
  Pr1 Pr 0.92507 0.42507 0.25887 1.00000
  Pr2 Pr 0.66619 0.16619 0.74113 1.00000
  Pr3 Pr 0.07493 0.57493 0.74113 1.00000
  Pr4 Pr 0.16619 0.07493 0.74113 1.00000
  Pr5 Pr 0.57493 0.66619 0.74113 1.00000
  Pr6 Pr 0.83381 0.92507 0.25887 1.00000
  Pr7 Pr 0.42507 0.33381 0.25887 1.00000
  Pr8 Pr 0.33381 0.83381 0.25887 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.11130 0.38870 0.00000 1.00000
  Sm2 Sm 0.61130 0.11130 0.00000 1.00000
  Sm3 Sm 0.38870 0.88870 1.00000 1.00000
  Sm4 Sm 0.88870 0.61130 0.00000 1.00000
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