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Mg2TaCd2

Alexandria ALEX

Alex-ID: agm005407915 · Space group: I4/mmm (#139)

Basic Information

Formula
Mg2TaCd2
Alex-ID
agm005407915
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
104.61
ų
Cell a
7.0553
Å
Cell b
7.0553
Å
Cell c
7.0553
Å
α angle
146.85
°
β angle
146.85
°
γ angle
47.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2TaCd2
Mg
2.00 · 40.0%
Ta
1.00 · 20.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.6739
eV/atom
Formation energy
0.5893
eV/atom
Corrected total energy
-13.9425
eV
Raw total energy
-13.9425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2339
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Ta MgCd

Computed at

2023-03-17 17:02:49.653329

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: agm005407915).

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 agm005407915
data_agm005407915
_cell_length_a     7.05529
_cell_length_b     7.05529
_cell_length_c     7.05529
_cell_angle_alpha  146.84806
_cell_angle_beta   146.84806
_cell_angle_gamma  47.58881
_cell_volume       104.61348
_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 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.60043 0.60043 0.00000 1.00000
  Cd2 Cd 0.39957 0.39957 0.00000 1.00000
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