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Ca2SmMg2

Alexandria ALEX

Alex-ID: agm040259064 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2SmMg2
Alex-ID
agm040259064
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
161.76
ų
Cell a
11.0163
Å
Cell b
11.0163
Å
Cell c
11.0163
Å
α angle
159.64
°
β angle
159.64
°
γ angle
28.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2SmMg2
Ca
2.00 · 40.0%
Sm
1.00 · 20.0%
Mg
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.0583
eV/atom
Corrected total energy
-12.2082
eV
Raw total energy
-12.2082
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
6.0571
Total magnetisation
0.1182
μB

Additional Information

Prototype ID

AB2C2_443_spg139

Decomposition

SmMg Ca CaMg2

Computed at

2025-04-14 11:49:56

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: agm040259064).

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 agm040259064
data_agm040259064
_cell_length_a     11.01629
_cell_length_b     11.01629
_cell_length_c     11.01629
_cell_angle_alpha  159.63895
_cell_angle_beta   159.63895
_cell_angle_gamma  28.95059
_cell_volume       161.76167
_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 0.81603 0.81603 0.00000 1.00000
  Ca2 Ca 0.18397 0.18397 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.58886 0.58886 0.00000 1.00000
  Mg2 Mg 0.41114 0.41114 0.00000 1.00000
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