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CaNd2In3

Alexandria ALEX

Alex-ID: agm014300523 · Space group: Cmmm (#65)

Basic Information

Formula
CaNd2In3
Alex-ID
agm014300523
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
174.12
ų
Cell a
8.7097
Å
Cell b
8.7097
Å
Cell c
3.8490
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd2In3
Ca
1.00 · 16.7%
Nd
2.00 · 33.3%
In
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.4663
eV/atom
Corrected total energy
-22.6537
eV
Raw total energy
-22.6537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4640_spg44

Decomposition

Ca2NdIn3 NdIn

Computed at

2025-02-27 02:46:39

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: agm014300523).

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 agm014300523
data_agm014300523
_cell_length_a     8.70971
_cell_length_b     8.70971
_cell_length_c     3.84899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.39064
_cell_volume       174.12433
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.33553 0.66447 0.50000 1.00000
  Nd2 Nd 0.66447 0.33553 0.50000 1.00000
  In1 In 0.83397 0.16603 0.00000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.16603 0.83397 0.00000 1.00000
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