Navigation

HEAS Data Platform · Materials Science Database

NaCa3Cd7

Alexandria ALEX

Alex-ID: agm005994442 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
NaCa3Cd7
Alex-ID
agm005994442
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
613.81
ų
Cell a
3.6512
Å
Cell b
11.2291
Å
Cell c
15.1731
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCa3Cd7
Na
2.00 · 9.1%
Ca
6.00 · 27.3%
Cd
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-0.1691
eV/atom
Corrected total energy
-31.3008
eV
Raw total energy
-31.3008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1580
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_171_spg63

Decomposition

Na6Cd7 CaCd2 Na

Computed at

2023-08-13 23:43:38.200147

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: agm005994442).

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 agm005994442
data_agm005994442
_cell_length_a     3.65116
_cell_length_b     11.22909
_cell_length_c     15.17312
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  99.35644
_cell_volume       613.80951
_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
  Na1 Na 0.97305 0.94610 0.25000 1.00000
  Na2 Na 0.02695 0.05390 0.75000 1.00000
  Ca1 Ca 0.11461 0.22922 0.45636 1.00000
  Ca2 Ca 0.88539 0.77078 0.54364 1.00000
  Ca3 Ca 0.25120 0.50239 0.75000 1.00000
  Ca4 Ca 0.74880 0.49761 0.25000 1.00000
  Ca5 Ca 0.11461 0.22922 0.04364 1.00000
  Ca6 Ca 0.88539 0.77078 0.95636 1.00000
  Cd1 Cd 0.40449 0.80899 0.75000 1.00000
  Cd2 Cd 0.59551 0.19101 0.25000 1.00000
  Cd3 Cd 0.49561 0.99122 0.40776 1.00000
  Cd4 Cd 0.50439 0.00878 0.59224 1.00000
  Cd5 Cd 0.50439 0.00878 0.90776 1.00000
  Cd6 Cd 0.49561 0.99122 0.09224 1.00000
  Cd7 Cd 0.37240 0.74479 0.34542 1.00000
  Cd8 Cd 0.62760 0.25521 0.65458 1.00000
  Cd9 Cd 0.25936 0.51871 0.42753 1.00000
  Cd10 Cd 0.74064 0.48129 0.57247 1.00000
  Cd11 Cd 0.74064 0.48129 0.92753 1.00000
  Cd12 Cd 0.25936 0.51871 0.07247 1.00000
  Cd13 Cd 0.37240 0.74479 0.15458 1.00000
  Cd14 Cd 0.62760 0.25521 0.84542 1.00000
Get direct link