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Ca5NdIn3

Alexandria ALEX

Alex-ID: agm005976845 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Ca5NdIn3
Alex-ID
agm005976845
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
571.43
ų
Cell a
7.1799
Å
Cell b
9.5865
Å
Cell c
9.5864
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5NdIn3
Ca
10.00 · 55.6%
Nd
2.00 · 11.1%
In
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0507
eV/atom
Formation energy
-0.3280
eV/atom
Corrected total energy
-52.0871
eV
Raw total energy
-52.0871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.1864
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

CaNdIn Ca8In3 CaIn

Computed at

2023-08-05 20:49:20.335819

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: agm005976845).

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 agm005976845
data_agm005976845
_cell_length_a     7.17988
_cell_length_b     9.58655
_cell_length_c     9.58636
_cell_angle_alpha  120.00066
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       571.42726
_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 0.66667 0.33333 1.00000
  Ca2 Ca 0.50000 0.33333 0.66667 1.00000
  Ca3 Ca 0.00000 0.33333 0.66667 1.00000
  Ca4 Ca 0.50000 0.66667 0.33333 1.00000
  Ca5 Ca 0.75000 0.65940 0.65941 1.00000
  Ca6 Ca 0.75000 0.99999 0.34059 1.00000
  Ca7 Ca 0.75000 0.34059 1.00000 1.00000
  Ca8 Ca 0.25000 0.34060 0.34059 1.00000
  Ca9 Ca 0.25000 0.00001 0.65941 1.00000
  Ca10 Ca 0.25000 0.65941 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  In1 In 0.75000 0.32174 0.32175 1.00000
  In2 In 0.75000 0.99999 0.67825 1.00000
  In3 In 0.75000 0.67823 1.00000 1.00000
  In4 In 0.25000 0.67826 0.67825 1.00000
  In5 In 0.25000 0.00001 0.32175 1.00000
  In6 In 0.25000 0.32177 0.00000 1.00000
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