CaZrFe2(Ni8Ru3)2

Alexandria ALEX

Alex-ID: agm010773249 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula

CaZrFe2(Ni8Ru3)2

Alex-ID

agm010773249

Elements

Sites

Space group

Cm (#8)

Crystal system

monoclinic

Volume

333.08

Å³

Cell a

6.4096

Cell b

6.4096

Cell c

11.9207

α angle

90.24

β angle

90.24

γ angle

42.85

Composition

Element Composition (atomic fraction)

Composition Info

Formula

CaZrFe2(Ni8Ru3)2

1.00 · 3.8%

2.00 · 7.7%

16.00 · 61.5%

6.00 · 23.1%

Energy & Stability

Energy above hull

0.1133

eV/atom

Formation energy

-0.0165

eV/atom

Corrected total energy

-176.1020

Raw total energy

-176.1020

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0031

DOS at Fermi level

36.7310

Total magnetisation

15.8706

μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

FeNi8 Ca5Ni19 FeNi3 Zr2Ni7 Ru

Computed at

2024-06-29 03:07:40.423614

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: agm010773249).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010773249
data_agm010773249
_cell_length_a     6.40964
_cell_length_b     6.40964
_cell_length_c     11.92071
_cell_angle_alpha  90.24146
_cell_angle_beta   90.24146
_cell_angle_gamma  42.85255
_cell_volume       333.07824
_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 0.49842 0.49842 0.49861 1.00000
  Zr1 Zr 0.99525 0.99525 0.99524 1.00000
  Fe1 Fe 0.67734 0.67734 0.67909 1.00000
  Fe2 Fe 0.17536 0.17536 0.17403 1.00000
  Ni1 Ni 0.60713 0.60713 0.89421 1.00000
  Ni2 Ni 0.11026 0.11026 0.38812 1.00000
  Ni3 Ni 0.88843 0.88843 0.61203 1.00000
  Ni4 Ni 0.39401 0.39401 0.10563 1.00000
  Ni5 Ni 0.11080 0.11080 0.61200 1.00000
  Ni6 Ni 0.60628 0.60628 0.10516 1.00000
  Ni7 Ni 0.39355 0.39355 0.89495 1.00000
  Ni8 Ni 0.89112 0.89112 0.38950 1.00000
  Ni9 Ni 0.75189 0.25135 0.75184 1.00000
  Ni10 Ni 0.25112 0.75411 0.24646 1.00000
  Ni11 Ni 0.25135 0.75189 0.75184 1.00000
  Ni12 Ni 0.75411 0.25112 0.24646 1.00000
  Ni13 Ni 0.49974 0.99884 0.50135 1.00000
  Ni14 Ni 0.99992 0.49818 0.00282 1.00000
  Ni15 Ni 0.99884 0.49974 0.50135 1.00000
  Ni16 Ni 0.49818 0.99992 0.00282 1.00000
  Ru1 Ru 0.32194 0.32194 0.68254 1.00000
  Ru2 Ru 0.82454 0.82454 0.17895 1.00000
  Ru3 Ru 0.17982 0.17982 0.82570 1.00000
  Ru4 Ru 0.68113 0.68113 0.32040 1.00000
  Ru5 Ru 0.82074 0.82074 0.82330 1.00000
  Ru6 Ru 0.31870 0.31870 0.31561 1.00000

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