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CaSm5Ag6

Alexandria ALEX

Alex-ID: agm068031576 · Space group: Immm (#71)

Basic Information

Formula
CaSm5Ag6
Alex-ID
agm068031576
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
306.43
ų
Cell a
9.1069
Å
Cell b
9.1069
Å
Cell c
9.1069
Å
α angle
146.45
°
β angle
132.20
°
γ angle
59.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSm5Ag6
Ca
1.00 · 8.3%
Sm
5.00 · 41.7%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0042
eV/atom
Formation energy
-0.2833
eV/atom
Corrected total energy
-46.1263
eV
Raw total energy
-46.1263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7581
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

CaSmAg2 SmAg

Computed at

2024-11-14 05:59:04.281894

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: agm068031576).

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 agm068031576
data_agm068031576
_cell_length_a     9.10686
_cell_length_b     9.10686
_cell_length_c     9.10686
_cell_angle_alpha  146.45498
_cell_angle_beta   132.19526
_cell_angle_gamma  59.66127
_cell_volume       306.43484
_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 0.50000 1.00000
  Sm1 Sm 0.66309 0.66309 0.00000 1.00000
  Sm2 Sm 0.83248 0.33248 0.50000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.16752 0.66752 0.50000 1.00000
  Sm5 Sm 0.33691 0.33691 0.00000 1.00000
  Ag1 Ag 0.07498 0.83069 0.24429 1.00000
  Ag2 Ag 0.58640 0.83069 0.75571 1.00000
  Ag3 Ag 0.24069 0.50000 0.74069 1.00000
  Ag4 Ag 0.75931 0.50000 0.25931 1.00000
  Ag5 Ag 0.41360 0.16931 0.24429 1.00000
  Ag6 Ag 0.92502 0.16931 0.75571 1.00000
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