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Ca5(AcZr)2

Alexandria ALEX

Alex-ID: agm009228043 · Space group: P-1 (#2)

Basic Information

Formula
Ca5(AcZr)2
Alex-ID
agm009228043
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
327.21
ų
Cell a
3.6092
Å
Cell b
9.0158
Å
Cell c
10.4240
Å
α angle
76.15
°
β angle
86.62
°
γ angle
83.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5(AcZr)2
Ca
5.00 · 55.6%
Ac
2.00 · 22.2%
Zr
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2396
eV/atom
Formation energy
0.2396
eV/atom
Corrected total energy
-33.1672
eV
Raw total energy
-33.1672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
12.3800
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_494_spg12

Decomposition

Ca Ac Zr

Computed at

2024-05-28 13:11:51.499709

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: agm009228043).

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 agm009228043
data_agm009228043
_cell_length_a     3.60924
_cell_length_b     9.01577
_cell_length_c     10.42401
_cell_angle_alpha  76.14523
_cell_angle_beta   86.61853
_cell_angle_gamma  83.79914
_cell_volume       327.20955
_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 0.44628 0.30932 0.77948 1.00000
  Ca2 Ca 0.55372 0.69068 0.22052 1.00000
  Ca3 Ca 0.21430 0.67478 0.53878 1.00000
  Ca4 Ca 0.78570 0.32522 0.46122 1.00000
  Ca5 Ca 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.73008 0.68767 0.85232 1.00000
  Ac2 Ac 0.26992 0.31233 0.14768 1.00000
  Zr1 Zr 0.23284 0.00265 0.62486 1.00000
  Zr2 Zr 0.76716 0.99735 0.37514 1.00000
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