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CaMgSn5

Alexandria ALEX

Alex-ID: agm005752014 · Space group: Cmmm (#65)

Basic Information

Formula
CaMgSn5
Alex-ID
agm005752014
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
397.76
ų
Cell a
6.3711
Å
Cell b
9.6762
Å
Cell c
8.6464
Å
α angle
124.02
°
β angle
111.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaMgSn5
Ca
2.00 · 14.3%
Mg
2.00 · 14.3%
Sn
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0798
eV/atom
Formation energy
-0.1798
eV/atom
Corrected total energy
-49.7393
eV
Raw total energy
-49.7393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0981
eV
DOS at Fermi level
6.1610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_538_spg63

Decomposition

CaSn3 Mg2Sn Sn

Computed at

2023-07-14 10:33:08.451309

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: agm005752014).

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 agm005752014
data_agm005752014
_cell_length_a     6.37113
_cell_length_b     9.67616
_cell_length_c     8.64641
_cell_angle_alpha  124.02452
_cell_angle_beta   111.14036
_cell_angle_gamma  90.00000
_cell_volume       397.75734
_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 0.75000 0.25006 0.50000 1.00000
  Ca2 Ca 0.25000 0.74994 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.63237 0.63319 0.76624 1.00000
  Sn2 Sn 0.36774 0.86703 0.23398 1.00000
  Sn3 Sn 0.13237 0.63306 0.76624 1.00000
  Sn4 Sn 0.75000 0.74990 0.50000 1.00000
  Sn5 Sn 0.13226 0.13305 0.76602 1.00000
  Sn6 Sn 0.86774 0.86695 0.23398 1.00000
  Sn7 Sn 0.25000 0.25010 0.50000 1.00000
  Sn8 Sn 0.86763 0.36694 0.23376 1.00000
  Sn9 Sn 0.63226 0.13297 0.76602 1.00000
  Sn10 Sn 0.36763 0.36681 0.23376 1.00000
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