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MgZr4Cd15

Alexandria ALEX

Alex-ID: agm077706599 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgZr4Cd15
Alex-ID
agm077706599
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
432.02
ų
Cell a
4.5371
Å
Cell b
4.5371
Å
Cell c
20.9871
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgZr4Cd15
Mg
1.00 · 5.0%
Zr
4.00 · 20.0%
Cd
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.0889
eV/atom
Corrected total energy
-51.4183
eV
Raw total energy
-51.4183
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
11.3237
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

MgCd3 ZrCd3

Computed at

2025-01-09 18:09:26

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: agm077706599).

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 agm077706599
data_agm077706599
_cell_length_a     4.53706
_cell_length_b     4.53706
_cell_length_c     20.98708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       432.01801
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.19693 1.00000
  Zr2 Zr 0.00000 0.00000 0.80307 1.00000
  Zr3 Zr 0.00000 0.00000 0.39859 1.00000
  Zr4 Zr 0.00000 0.00000 0.60141 1.00000
  Cd1 Cd 0.00000 0.50000 0.09838 1.00000
  Cd2 Cd 0.00000 0.50000 0.90162 1.00000
  Cd3 Cd 0.50000 0.00000 0.09838 1.00000
  Cd4 Cd 0.50000 0.00000 0.90162 1.00000
  Cd5 Cd 0.00000 0.50000 0.29873 1.00000
  Cd6 Cd 0.00000 0.50000 0.70127 1.00000
  Cd7 Cd 0.50000 0.00000 0.29873 1.00000
  Cd8 Cd 0.50000 0.00000 0.70127 1.00000
  Cd9 Cd 0.00000 0.50000 0.50000 1.00000
  Cd10 Cd 0.50000 0.00000 0.50000 1.00000
  Cd11 Cd 0.50000 0.50000 0.19788 1.00000
  Cd12 Cd 0.50000 0.50000 0.80212 1.00000
  Cd13 Cd 0.50000 0.50000 0.39984 1.00000
  Cd14 Cd 0.50000 0.50000 0.60016 1.00000
  Cd15 Cd 0.50000 0.50000 0.00000 1.00000
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