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Ce3Zn7In

Alexandria ALEX

Alex-ID: agm006000331 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ce3Zn7In
Alex-ID
agm006000331
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
489.77
ų
Cell a
4.3626
Å
Cell b
10.0123
Å
Cell c
11.4888
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Zn7In
Ce
6.00 · 27.3%
Zn
14.00 · 63.6%
In
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1468
eV/atom
Formation energy
-0.1467
eV/atom
Corrected total energy
-62.2656
eV
Raw total energy
-62.2656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
45.1955
Total magnetisation
7.7691
μB

Additional Information

Prototype ID

AB3C7_168_spg63

Decomposition

Ce2Zn3In CeZn3 CeIn3

Computed at

2023-08-13 08:16:03.950845

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: agm006000331).

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 agm006000331
data_agm006000331
_cell_length_a     4.36257
_cell_length_b     10.01232
_cell_length_c     11.48885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.58337
_cell_volume       489.77304
_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
  Ce1 Ce 0.11111 0.22222 0.45054 1.00000
  Ce2 Ce 0.88889 0.77778 0.54946 1.00000
  Ce3 Ce 0.23204 0.46409 0.75000 1.00000
  Ce4 Ce 0.76796 0.53591 0.25000 1.00000
  Ce5 Ce 0.11111 0.22222 0.04946 1.00000
  Ce6 Ce 0.88889 0.77778 0.95054 1.00000
  Zn1 Zn 0.39348 0.78696 0.75000 1.00000
  Zn2 Zn 0.60652 0.21304 0.25000 1.00000
  Zn3 Zn 0.50337 0.00675 0.39222 1.00000
  Zn4 Zn 0.49663 0.99325 0.60778 1.00000
  Zn5 Zn 0.49663 0.99325 0.89222 1.00000
  Zn6 Zn 0.50337 0.00675 0.10778 1.00000
  Zn7 Zn 0.37658 0.75316 0.35605 1.00000
  Zn8 Zn 0.62342 0.24684 0.64395 1.00000
  Zn9 Zn 0.27546 0.55091 0.47935 1.00000
  Zn10 Zn 0.72454 0.44909 0.52065 1.00000
  Zn11 Zn 0.72454 0.44909 0.97935 1.00000
  Zn12 Zn 0.27546 0.55091 0.02065 1.00000
  Zn13 Zn 0.37658 0.75316 0.14395 1.00000
  Zn14 Zn 0.62342 0.24684 0.85605 1.00000
  In1 In 0.95943 0.91885 0.25000 1.00000
  In2 In 0.04057 0.08115 0.75000 1.00000
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