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Zr4Cd10In

Alexandria ALEX

Alex-ID: agm005999075 · Space group: C2/m (#12)

Basic Information

Formula
Zr4Cd10In
Alex-ID
agm005999075
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.56
ų
Cell a
8.5671
Å
Cell b
5.8502
Å
Cell c
10.5416
Å
α angle
74.10
°
β angle
66.02
°
γ angle
42.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr4Cd10In
Zr
4.00 · 26.7%
Cd
10.00 · 66.7%
In
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0782
eV/atom
Formation energy
-0.0549
eV/atom
Corrected total energy
-47.0211
eV
Raw total energy
-47.0211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4495
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB4C10_78_spg12

Decomposition

ZrCd3 Zr2Cd5In ZrCd2

Computed at

2023-08-08 20:31:25.657383

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: agm005999075).

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 agm005999075
data_agm005999075
_cell_length_a     8.56708
_cell_length_b     5.85023
_cell_length_c     10.54162
_cell_angle_alpha  74.10338
_cell_angle_beta   66.02453
_cell_angle_gamma  42.92884
_cell_volume       328.56193
_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
  Zr1 Zr 0.39540 0.80644 0.40275 1.00000
  Zr2 Zr 0.79764 0.60546 0.79926 1.00000
  Zr3 Zr 0.20236 0.39454 0.20074 1.00000
  Zr4 Zr 0.60460 0.19356 0.59725 1.00000
  Cd1 Cd 0.16449 0.50000 0.50000 1.00000
  Cd2 Cd 0.57027 0.29571 0.89784 1.00000
  Cd3 Cd 0.96497 0.10054 0.30478 1.00000
  Cd4 Cd 0.37029 0.89946 0.69522 1.00000
  Cd5 Cd 0.76382 0.70429 0.10216 1.00000
  Cd6 Cd 0.42973 0.70429 0.10216 1.00000
  Cd7 Cd 0.83551 0.50000 0.50000 1.00000
  Cd8 Cd 0.23618 0.29571 0.89784 1.00000
  Cd9 Cd 0.62971 0.10054 0.30478 1.00000
  Cd10 Cd 0.03503 0.89946 0.69522 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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