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Ca8SmGe4

Alexandria ALEX

Alex-ID: agm098032280 · Space group: Pm (#6)

Basic Information

Formula
Ca8SmGe4
Alex-ID
agm098032280
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
385.29
ų
Cell a
5.0945
Å
Cell b
9.1213
Å
Cell c
8.8014
Å
α angle
70.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8SmGe4
Ca
8.00 · 61.5%
Sm
1.00 · 7.7%
Ge
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-0.4875
eV/atom
Corrected total energy
-45.5464
eV
Raw total energy
-45.5464
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
5.3857
Total magnetisation
0.5818
μB

Additional Information

Prototype ID

AB4C8_1501_spg1

Decomposition

Ca2Ge Sm5Ge3 Ca

Computed at

2025-06-02 14:16:38

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: agm098032280).

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 agm098032280
data_agm098032280
_cell_length_a     5.09454
_cell_length_b     9.12133
_cell_length_c     8.80137
_cell_angle_alpha  70.39781
_cell_angle_beta   90.00023
_cell_angle_gamma  90.00315
_cell_volume       385.28720
_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 0.23080 0.30679 0.27199 1.00000
  Ca2 Ca 0.73079 0.60971 0.17268 1.00000
  Ca3 Ca 0.23079 0.66718 0.48145 1.00000
  Ca4 Ca 0.23077 0.28548 0.73627 1.00000
  Ca5 Ca 0.73093 0.97224 0.27258 1.00000
  Ca6 Ca 0.73072 0.15233 0.55493 1.00000
  Ca7 Ca 0.73077 0.35172 0.94994 1.00000
  Ca8 Ca 0.73076 0.74207 0.71789 1.00000
  Sm1 Sm 0.23074 0.87568 0.91419 1.00000
  Ge1 Ge 0.73073 0.02829 0.91769 1.00000
  Ge2 Ge 0.23076 0.54587 0.93168 1.00000
  Ge3 Ge 0.73077 0.48271 0.54441 1.00000
  Ge4 Ge 0.23066 0.97993 0.53429 1.00000
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