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Zr3CdC

Alexandria ALEX

Alex-ID: agm003052913 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Zr3CdC
Alex-ID
agm003052913
Elements
3
Sites
20
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
430.72
ų
Cell a
4.9445
Å
Cell b
13.0372
Å
Cell c
6.6818
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3CdC
C
4.00 · 20.0%
Zr
12.00 · 60.0%
Cd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.4400
eV/atom
Formation energy
-0.0037
eV/atom
Corrected total energy
-143.2412
eV
Raw total energy
-143.2412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
14.9688
Total magnetisation
4.2752
μB

Additional Information

Prototype ID

ABC3_1528_spg74

Decomposition

Zr2CdC Zr

Computed at

2016-01-21 00:23:55

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: agm003052913).

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 agm003052913
data_agm003052913
_cell_length_a     4.94450
_cell_length_b     13.03721
_cell_length_c     6.68177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       430.72337
_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
  C1 C 0.49996 0.25000 0.59221 1.00000
  C2 C 0.00004 0.75000 0.09221 1.00000
  C3 C 0.50004 0.75000 0.40779 1.00000
  C4 C 0.99996 0.25000 0.90779 1.00000
  Zr1 Zr 0.00002 0.87744 0.88967 1.00000
  Zr2 Zr 0.49998 0.37744 0.38967 1.00000
  Zr3 Zr 0.49998 0.12256 0.38967 1.00000
  Zr4 Zr 0.99998 0.37744 0.11033 1.00000
  Zr5 Zr 0.99998 0.12256 0.11033 1.00000
  Zr6 Zr 0.50002 0.62256 0.61033 1.00000
  Zr7 Zr 0.50002 0.87744 0.61033 1.00000
  Zr8 Zr 0.00002 0.62256 0.88967 1.00000
  Zr9 Zr 0.49997 0.25000 0.91421 1.00000
  Zr10 Zr 0.00003 0.75000 0.41421 1.00000
  Zr11 Zr 0.50003 0.75000 0.08579 1.00000
  Zr12 Zr 0.99997 0.25000 0.58579 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.00000 0.50000 0.50000 1.00000
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