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YErZr2(Fe3Co8)2

Alexandria ALEX

Alex-ID: agm010601593 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
YErZr2(Fe3Co8)2
Alex-ID
agm010601593
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
339.95
ų
Cell a
6.4296
Å
Cell b
6.4296
Å
Cell c
11.9545
Å
α angle
90.31
°
β angle
90.31
°
γ angle
43.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YErZr2(Fe3Co8)2
Y
1.00 · 3.8%
Er
1.00 · 3.8%
Zr
2.00 · 7.7%
Fe
6.00 · 23.1%
Co
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.1054
eV/atom
Corrected total energy
-195.6191
eV
Raw total energy
-195.6191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
31.2443
Total magnetisation
35.7480
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

Y3Fe2Co7 Fe4Co3 Er3Fe2Co7 Y2Fe2Co15 Zr6Fe7Co16

Computed at

2024-05-29 02:10:20.335834

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: agm010601593).

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 agm010601593
data_agm010601593
_cell_length_a     6.42964
_cell_length_b     6.42964
_cell_length_c     11.95454
_cell_angle_alpha  90.31248
_cell_angle_beta   90.31248
_cell_angle_gamma  43.46328
_cell_volume       339.95188
_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
  Y1 Y 0.49573 0.49573 0.49553 1.00000
  Er1 Er 0.99498 0.99498 0.99508 1.00000
  Zr1 Zr 0.68338 0.68338 0.68391 1.00000
  Zr2 Zr 0.18284 0.18284 0.18243 1.00000
  Fe1 Fe 0.32466 0.32466 0.67674 1.00000
  Fe2 Fe 0.82506 0.82506 0.17525 1.00000
  Fe3 Fe 0.17570 0.17570 0.82553 1.00000
  Fe4 Fe 0.67655 0.67655 0.32411 1.00000
  Fe5 Fe 0.83068 0.83068 0.83095 1.00000
  Fe6 Fe 0.32981 0.32981 0.33003 1.00000
  Co1 Co 0.60514 0.60514 0.89620 1.00000
  Co2 Co 0.10632 0.10632 0.39471 1.00000
  Co3 Co 0.89526 0.89526 0.60638 1.00000
  Co4 Co 0.39592 0.39592 0.10508 1.00000
  Co5 Co 0.11026 0.11026 0.61028 1.00000
  Co6 Co 0.60937 0.60937 0.10923 1.00000
  Co7 Co 0.38637 0.38637 0.88650 1.00000
  Co8 Co 0.88561 0.88561 0.38538 1.00000
  Co9 Co 0.74939 0.24050 0.75230 1.00000
  Co10 Co 0.24874 0.74055 0.25130 1.00000
  Co11 Co 0.24050 0.74939 0.75230 1.00000
  Co12 Co 0.74055 0.24874 0.25130 1.00000
  Co13 Co 0.49782 0.00574 0.49496 1.00000
  Co14 Co 0.99757 0.50605 0.99478 1.00000
  Co15 Co 0.00574 0.49782 0.49496 1.00000
  Co16 Co 0.50605 0.99757 0.99478 1.00000
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