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Ca3Mg7Sn4

Alexandria ALEX

Alex-ID: agm005698467 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Mg7Sn4
Alex-ID
agm005698467
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
365.91
ų
Cell a
4.6307
Å
Cell b
9.0695
Å
Cell c
9.6684
Å
α angle
71.09
°
β angle
76.14
°
γ angle
75.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Mg7Sn4
Ca
3.00 · 21.4%
Mg
7.00 · 50.0%
Sn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0386
eV/atom
Formation energy
-0.3644
eV/atom
Corrected total energy
-38.2807
eV
Raw total energy
-38.2807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0325
eV
DOS at Fermi level
6.1974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

CaMgSn Mg2Sn Mg

Computed at

2023-06-29 16:49:32.362935

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: agm005698467).

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 agm005698467
data_agm005698467
_cell_length_a     4.63066
_cell_length_b     9.06952
_cell_length_c     9.66842
_cell_angle_alpha  71.08874
_cell_angle_beta   76.14455
_cell_angle_gamma  75.20941
_cell_volume       365.91320
_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 0.30541 0.18773 0.20146 1.00000
  Ca2 Ca 0.69459 0.81227 0.79854 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.31820 0.84303 0.52057 1.00000
  Mg2 Mg 0.48841 0.21226 0.81092 1.00000
  Mg3 Mg 0.83730 0.39067 0.93473 1.00000
  Mg4 Mg 0.68180 0.15697 0.47943 1.00000
  Mg5 Mg 0.16270 0.60933 0.06527 1.00000
  Mg6 Mg 0.00000 0.00000 0.00000 1.00000
  Mg7 Mg 0.51159 0.78774 0.18908 1.00000
  Sn1 Sn 0.65619 0.44782 0.23981 1.00000
  Sn2 Sn 0.34381 0.55218 0.76019 1.00000
  Sn3 Sn 0.88361 0.90135 0.33142 1.00000
  Sn4 Sn 0.11639 0.09865 0.66858 1.00000
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