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CaGd9Zr2

Alexandria ALEX

Alex-ID: agm101978615 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
CaGd9Zr2
Alex-ID
agm101978615
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
382.06
ų
Cell a
11.1916
Å
Cell b
11.1916
Å
Cell c
3.5216
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGd9Zr2
Ca
1.00 · 8.3%
Gd
9.00 · 75.0%
Zr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
0.0576
eV/atom
Corrected total energy
-145.1358
eV
Raw total energy
-145.1358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
16.9248
Total magnetisation
66.4715
μB

Additional Information

Prototype ID

AB2C9_576_spg1

Decomposition

Ca Gd Zr

Computed at

2025-05-19 06:48:08

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: agm101978615).

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 agm101978615
data_agm101978615
_cell_length_a     11.19159
_cell_length_b     11.19159
_cell_length_c     3.52162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98206
_cell_volume       382.06321
_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 0.50000 0.50000 0.00000 1.00000
  Gd1 Gd 0.68466 0.31534 0.50000 1.00000
  Gd2 Gd 0.50000 0.00000 0.00000 1.00000
  Gd3 Gd 0.00000 0.00000 0.00000 1.00000
  Gd4 Gd 0.68480 0.86957 0.50000 1.00000
  Gd5 Gd 0.31534 0.68466 0.50000 1.00000
  Gd6 Gd 0.86957 0.68480 0.50000 1.00000
  Gd7 Gd 0.31520 0.13043 0.50000 1.00000
  Gd8 Gd 0.00000 0.50000 0.00000 1.00000
  Gd9 Gd 0.13043 0.31520 0.50000 1.00000
  Zr1 Zr 0.83326 0.16674 0.00000 1.00000
  Zr2 Zr 0.16674 0.83326 0.00000 1.00000
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