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Mg2ScCd4

Alexandria ALEX

Alex-ID: agm012218883 · Space group: Immm (#71)

Basic Information

Formula
Mg2ScCd4
Alex-ID
agm012218883
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
154.54
ų
Cell a
10.4138
Å
Cell b
10.4138
Å
Cell c
10.4138
Å
α angle
162.29
°
β angle
153.25
°
γ angle
32.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2ScCd4
Mg
2.00 · 28.6%
Sc
1.00 · 14.3%
Cd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.1354
eV/atom
Corrected total energy
-14.1630
eV
Raw total energy
-14.1630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0307
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C4_421_spg2

Decomposition

MgCd3 MgScCd2 MgCd

Computed at

2025-05-05 09:13:28

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: agm012218883).

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 agm012218883
data_agm012218883
_cell_length_a     10.41379
_cell_length_b     10.41379
_cell_length_c     10.41379
_cell_angle_alpha  162.29077
_cell_angle_beta   153.24647
_cell_angle_gamma  32.26762
_cell_volume       154.53561
_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 0.79350 0.29350 0.50000 1.00000
  Mg2 Mg 0.20650 0.70650 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.64627 0.14627 0.50000 1.00000
  Cd2 Cd 0.35373 0.85373 0.50000 1.00000
  Cd3 Cd 0.07057 0.07057 0.00000 1.00000
  Cd4 Cd 0.92943 0.92943 0.00000 1.00000
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