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Ca2Sn7Au12

Alexandria ALEX

Alex-ID: agm005672641 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ca2Sn7Au12
Alex-ID
agm005672641
Elements
3
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
488.92
ų
Cell a
5.0734
Å
Cell b
10.9240
Å
Cell c
10.4082
Å
α angle
118.83
°
β angle
89.45
°
γ angle
103.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Sn7Au12
Ca
2.00 · 9.5%
Sn
7.00 · 33.3%
Au
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-0.2775
eV/atom
Corrected total energy
-77.1799
eV
Raw total energy
-77.1799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0592
eV
DOS at Fermi level
6.6307
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_25_spg2

Decomposition

CaSnAu2 Ca2Au7 SnAu

Computed at

2023-06-21 09:05:12.966380

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: agm005672641).

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 agm005672641
data_agm005672641
_cell_length_a     5.07336
_cell_length_b     10.92400
_cell_length_c     10.40823
_cell_angle_alpha  118.83042
_cell_angle_beta   89.45383
_cell_angle_gamma  103.05866
_cell_volume       488.91929
_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 0.25921 0.34400 0.67006 1.00000
  Ca2 Ca 0.74079 0.65600 0.32994 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.29848 0.89795 0.27271 1.00000
  Sn3 Sn 0.10487 0.38653 0.09528 1.00000
  Sn4 Sn 0.25232 0.72409 0.60246 1.00000
  Sn5 Sn 0.70152 0.10205 0.72729 1.00000
  Sn6 Sn 0.89513 0.61347 0.90472 1.00000
  Sn7 Sn 0.74768 0.27591 0.39754 1.00000
  Au1 Au 0.37141 0.62134 0.07508 1.00000
  Au2 Au 0.25975 0.45392 0.38862 1.00000
  Au3 Au 0.17723 0.94024 0.54550 1.00000
  Au4 Au 0.62859 0.37866 0.92492 1.00000
  Au5 Au 0.74025 0.54608 0.61138 1.00000
  Au6 Au 0.82277 0.05976 0.45450 1.00000
  Au7 Au 0.19227 0.14417 0.27032 1.00000
  Au8 Au 0.19633 0.12764 0.87176 1.00000
  Au9 Au 0.42031 0.69578 0.84004 1.00000
  Au10 Au 0.80773 0.85583 0.72968 1.00000
  Au11 Au 0.80367 0.87236 0.12824 1.00000
  Au12 Au 0.57969 0.30422 0.15996 1.00000
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