Navigation

HEAS Data Platform · Materials Science Database

CaNd2In

Alexandria ALEX

Alex-ID: agm005707040 · Space group: Pmmn (#59)

Basic Information

Formula
CaNd2In
Alex-ID
agm005707040
Elements
3
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
251.05
ų
Cell a
5.6640
Å
Cell b
6.1749
Å
Cell c
7.1782
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNd2In
Ca
2.00 · 25.0%
Nd
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-0.1992
eV/atom
Corrected total energy
-30.2266
eV
Raw total energy
-30.2266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4687_spg1

Decomposition

CaNdIn Nd

Computed at

2023-07-11 20:18:14.836781

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: agm005707040).

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 agm005707040
data_agm005707040
_cell_length_a     5.66398
_cell_length_b     6.17487
_cell_length_c     7.17816
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.05159
_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 0.34476 0.50000 1.00000
  Ca2 Ca 0.50000 0.65524 0.00000 1.00000
  Nd1 Nd 0.50000 0.18313 0.24651 1.00000
  Nd2 Nd 0.50000 0.18313 0.75349 1.00000
  Nd3 Nd 0.00000 0.81687 0.74651 1.00000
  Nd4 Nd 0.00000 0.81687 0.25349 1.00000
  In1 In 0.50000 0.67660 0.50000 1.00000
  In2 In 0.00000 0.32340 0.00000 1.00000
Get direct link