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Ca2Nd5ZnIr2

Alexandria ALEX

Alex-ID: agm034673711 · Space group: P4/mbm (#127)

Basic Information

Formula
Ca2Nd5ZnIr2
Alex-ID
agm034673711
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
588.59
ų
Cell a
12.2021
Å
Cell b
12.2021
Å
Cell c
3.9531
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Nd5ZnIr2
Ca
4.00 · 20.0%
Nd
10.00 · 50.0%
Zn
2.00 · 10.0%
Ir
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
-0.3798
eV/atom
Corrected total energy
-101.3282
eV
Raw total energy
-101.3282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.1506
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D5_81_spg14

Decomposition

Ca5Zn3 CaNdZn2 Nd7Ir3 Ca

Computed at

2024-11-14 05:41:01.035708

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: agm034673711).

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 agm034673711
data_agm034673711
_cell_length_a     12.20212
_cell_length_b     12.20212
_cell_length_c     3.95315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       588.59109
_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 0.68183 0.18183 0.00000 1.00000
  Ca2 Ca 0.31817 0.81817 0.00000 1.00000
  Ca3 Ca 0.18183 0.31817 0.00000 1.00000
  Ca4 Ca 0.81817 0.68183 0.00000 1.00000
  Nd1 Nd 0.20681 0.06421 0.50000 1.00000
  Nd2 Nd 0.79319 0.93579 0.50000 1.00000
  Nd3 Nd 0.06421 0.79319 0.50000 1.00000
  Nd4 Nd 0.70681 0.43579 0.50000 1.00000
  Nd5 Nd 0.93579 0.20681 0.50000 1.00000
  Nd6 Nd 0.29319 0.56421 0.50000 1.00000
  Nd7 Nd 0.56421 0.70681 0.50000 1.00000
  Nd8 Nd 0.43579 0.29319 0.50000 1.00000
  Nd9 Nd 0.50000 0.00000 0.50000 1.00000
  Nd10 Nd 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.13079 0.63079 0.00000 1.00000
  Ir2 Ir 0.86921 0.36921 0.00000 1.00000
  Ir3 Ir 0.63079 0.86921 0.00000 1.00000
  Ir4 Ir 0.36921 0.13079 0.00000 1.00000
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