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CaZnFe

Alexandria ALEX

Alex-ID: agm002260902 · Space group: Pnma (#62)

Basic Information

Formula
CaZnFe
Alex-ID
agm002260902
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
249.87
ų
Cell a
3.7671
Å
Cell b
7.5701
Å
Cell c
8.7619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZnFe
Zn
4.00 · 33.3%
Ca
4.00 · 33.3%
Fe
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3577
eV/atom
Formation energy
0.1932
eV/atom
Corrected total energy
-44.6532
eV
Raw total energy
-44.6532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0504
eV
DOS at Fermi level
4.6248
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC_6_spg62

Decomposition

CaZn Fe

Computed at

2018-10-30 03:51:21

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: agm002260902).

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 agm002260902
data_agm002260902
_cell_length_a     3.76713
_cell_length_b     7.57007
_cell_length_c     8.76194
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.86830
_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
  Zn1 Zn 0.75000 0.25051 0.59378 1.00000
  Zn2 Zn 0.25000 0.74939 0.40630 1.00000
  Zn3 Zn 0.25000 0.24949 0.09378 1.00000
  Zn4 Zn 0.75000 0.75061 0.90630 1.00000
  Ca1 Ca 0.25000 0.45581 0.79991 1.00000
  Ca2 Ca 0.75000 0.04420 0.29991 1.00000
  Ca3 Ca 0.75000 0.54423 0.20008 1.00000
  Ca4 Ca 0.25000 0.95577 0.70009 1.00000
  Fe1 Fe 0.25000 0.93805 0.02665 1.00000
  Fe2 Fe 0.25000 0.43789 0.47328 1.00000
  Fe3 Fe 0.75000 0.06210 0.97328 1.00000
  Fe4 Fe 0.75000 0.56195 0.52665 1.00000
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