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CaNdIr

Alexandria ALEX

Alex-ID: agm069254889 · Space group: P2_1/m (#11)

Basic Information

Formula
CaNdIr
Alex-ID
agm069254889
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
176.38
ų
Cell a
5.5424
Å
Cell b
4.4753
Å
Cell c
7.3957
Å
α angle
90.00
°
β angle
105.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaNdIr
Ca
2.00 · 33.3%
Nd
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.4753
eV/atom
Corrected total energy
-34.1229
eV
Raw total energy
-34.1229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0827
eV
DOS at Fermi level
1.8815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Ca3Ir Nd5Ir3 NdIr2

Computed at

2025-04-15 23:43:02

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: agm069254889).

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 agm069254889
data_agm069254889
_cell_length_a     5.54245
_cell_length_b     4.47526
_cell_length_c     7.39573
_cell_angle_alpha  90.00000
_cell_angle_beta   105.94994
_cell_angle_gamma  90.00000
_cell_volume       176.38057
_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 0.75031 0.25000 0.93760 1.00000
  Ca2 Ca 0.24969 0.75000 0.06240 1.00000
  Nd1 Nd 0.73252 0.25000 0.44435 1.00000
  Nd2 Nd 0.26748 0.75000 0.55565 1.00000
  Ir1 Ir 0.18451 0.25000 0.29582 1.00000
  Ir2 Ir 0.81549 0.75000 0.70418 1.00000
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