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Ca2Pr4Sm

Alexandria ALEX

Alex-ID: agm017379350 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Pr4Sm
Alex-ID
agm017379350
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
261.83
ų
Cell a
18.9262
Å
Cell b
18.9262
Å
Cell c
18.9262
Å
α angle
168.67
°
β angle
168.67
°
γ angle
16.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr4Sm
Ca
2.00 · 28.6%
Pr
4.00 · 57.1%
Sm
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
0.0283
eV/atom
Corrected total energy
-27.6656
eV
Raw total energy
-27.6656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_916_spg65

Decomposition

PrSm4 Ca Pr

Computed at

2025-05-01 15:38:43

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: agm017379350).

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 agm017379350
data_agm017379350
_cell_length_a     18.92616
_cell_length_b     18.92616
_cell_length_c     18.92616
_cell_angle_alpha  168.66600
_cell_angle_beta   168.66600
_cell_angle_gamma  16.05504
_cell_volume       261.82725
_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 0.21091 0.21091 0.00000 1.00000
  Ca2 Ca 0.78909 0.78909 0.00000 1.00000
  Pr1 Pr 0.06875 0.06875 0.00000 1.00000
  Pr2 Pr 0.93125 0.93125 0.00000 1.00000
  Pr3 Pr 0.36416 0.36416 0.00000 1.00000
  Pr4 Pr 0.63584 0.63584 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
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