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LaNd(ZrFe11)2

Alexandria ALEX

Alex-ID: agm010792479 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
LaNd(ZrFe11)2
Alex-ID
agm010792479
Elements
4
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
356.82
ų
Cell a
6.5316
Å
Cell b
6.5316
Å
Cell c
12.1544
Å
α angle
89.56
°
β angle
89.56
°
γ angle
43.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd(ZrFe11)2
La
1.00 · 3.8%
Nd
1.00 · 3.8%
Zr
2.00 · 7.7%
Fe
22.00 · 84.6%

Energy & Stability

Energy above hull
0.0995
eV/atom
Formation energy
0.0333
eV/atom
Corrected total energy
-212.1103
eV
Raw total energy
-212.1103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
30.1057
Total magnetisation
39.8670
μB

Additional Information

Prototype ID

ABC2D22_0_spg8

Decomposition

NdZr2Fe9 Fe La4Fe

Computed at

2024-05-29 05:50:55.898481

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: agm010792479).

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 agm010792479
data_agm010792479
_cell_length_a     6.53162
_cell_length_b     6.53162
_cell_length_c     12.15440
_cell_angle_alpha  89.56009
_cell_angle_beta   89.56009
_cell_angle_gamma  43.48470
_cell_volume       356.82065
_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
  La1 La 0.49766 0.49766 0.50298 1.00000
  Nd1 Nd 0.99690 0.99690 0.00267 1.00000
  Zr1 Zr 0.68475 0.68475 0.31550 1.00000
  Zr2 Zr 0.19036 0.19036 0.80984 1.00000
  Fe1 Fe 0.60338 0.60338 0.10243 1.00000
  Fe2 Fe 0.10623 0.10623 0.60454 1.00000
  Fe3 Fe 0.89278 0.89278 0.39238 1.00000
  Fe4 Fe 0.40103 0.40103 0.89769 1.00000
  Fe5 Fe 0.11110 0.11110 0.38586 1.00000
  Fe6 Fe 0.61650 0.61650 0.88568 1.00000
  Fe7 Fe 0.37913 0.37913 0.11866 1.00000
  Fe8 Fe 0.88159 0.88159 0.62011 1.00000
  Fe9 Fe 0.24172 0.74645 0.24771 1.00000
  Fe10 Fe 0.74337 0.24747 0.74947 1.00000
  Fe11 Fe 0.74645 0.24172 0.24771 1.00000
  Fe12 Fe 0.24747 0.74337 0.74947 1.00000
  Fe13 Fe 0.00539 0.49806 0.50795 1.00000
  Fe14 Fe 0.50230 0.99956 0.00274 1.00000
  Fe15 Fe 0.49806 0.00539 0.50795 1.00000
  Fe16 Fe 0.99956 0.50230 0.00274 1.00000
  Fe17 Fe 0.31967 0.31967 0.32532 1.00000
  Fe18 Fe 0.82278 0.82278 0.82432 1.00000
  Fe19 Fe 0.17495 0.17495 0.17753 1.00000
  Fe20 Fe 0.67539 0.67539 0.67998 1.00000
  Fe21 Fe 0.82562 0.82562 0.17088 1.00000
  Fe22 Fe 0.33582 0.33582 0.66791 1.00000
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