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MgCd2Se3

Alexandria ALEX

Alex-ID: agm005602290 · Space group: Imm2 (#44)

Basic Information

Formula
MgCd2Se3
Alex-ID
agm005602290
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
172.55
ų
Cell a
4.3350
Å
Cell b
6.1290
Å
Cell c
7.5011
Å
α angle
114.11
°
β angle
106.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgCd2Se3
Mg
1.00 · 16.7%
Cd
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-0.8298
eV/atom
Corrected total energy
-18.8922
eV
Raw total energy
-18.8922
eV

Electronic Structure

Indirect band gap
1.1369
eV
Direct band gap
1.1369
eV
DOS at Fermi level
-0.0014
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_174_spg44

Decomposition

CdSe MgSe

Computed at

2023-08-22 17:18:17.367471

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: agm005602290).

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 agm005602290
data_agm005602290
_cell_length_a     4.33504
_cell_length_b     6.12904
_cell_length_c     7.50111
_cell_angle_alpha  114.11331
_cell_angle_beta   106.79570
_cell_angle_gamma  90.00000
_cell_volume       172.55380
_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
  Mg1 Mg 0.50000 0.24680 0.00000 1.00000
  Cd1 Cd 0.83455 0.58423 0.66910 1.00000
  Cd2 Cd 0.16545 0.91513 0.33090 1.00000
  Se1 Se 0.00000 0.01237 0.00000 1.00000
  Se2 Se 0.33735 0.32956 0.67470 1.00000
  Se3 Se 0.66265 0.65485 0.32530 1.00000
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