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CaPmSm6

Alexandria ALEX

Alex-ID: agm005777890 · Space group: C2/m (#12)

Basic Information

Formula
CaPmSm6
Alex-ID
agm005777890
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
276.32
ų
Cell a
5.1692
Å
Cell b
6.3284
Å
Cell c
9.6731
Å
α angle
77.59
°
β angle
74.50
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPmSm6
Ca
1.00 · 12.5%
Pm
1.00 · 12.5%
Sm
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
0.0514
eV/atom
Corrected total energy
-34.6824
eV
Raw total energy
-34.6824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1810
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_274_spg12

Decomposition

PmSm2 Ca Sm

Computed at

2023-07-24 16:55:16.560291

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: agm005777890).

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 agm005777890
data_agm005777890
_cell_length_a     5.16922
_cell_length_b     6.32836
_cell_length_c     9.67313
_cell_angle_alpha  77.59215
_cell_angle_beta   74.50243
_cell_angle_gamma  65.89485
_cell_volume       276.32005
_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 0.00000 0.50000 0.50000 1.00000
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.24636 0.87809 0.62921 1.00000
  Sm2 Sm 0.50169 0.24001 0.75662 1.00000
  Sm3 Sm 0.25202 0.37460 0.12135 1.00000
  Sm4 Sm 0.49831 0.75999 0.24338 1.00000
  Sm5 Sm 0.75364 0.12191 0.37079 1.00000
  Sm6 Sm 0.74798 0.62540 0.87865 1.00000
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