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LaNd3DyEr

Alexandria ALEX

Alex-ID: agm023045168 · Space group: Cmcm (#63)

Basic Information

Formula
LaNd3DyEr
Alex-ID
agm023045168
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
408.57
ų
Cell a
9.6694
Å
Cell b
9.6694
Å
Cell c
11.7640
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd3DyEr
La
2.00 · 16.7%
Nd
6.00 · 50.0%
Dy
2.00 · 16.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
0.0006
eV/atom
Corrected total energy
-56.8148
eV
Raw total energy
-56.8148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
14.6776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_902_spg63

Decomposition

Nd3(DyEr2)2 La3Nd5 Nd3Dy5 Nd

Computed at

2025-01-21 03:15:03

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: agm023045168).

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 agm023045168
data_agm023045168
_cell_length_a     9.66945
_cell_length_b     9.66945
_cell_length_c     11.76399
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.19426
_cell_volume       408.57427
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33216 0.66784 0.49685 1.00000
  Nd2 Nd 0.66784 0.33216 0.50315 1.00000
  Nd3 Nd 0.66784 0.33216 0.99685 1.00000
  Nd4 Nd 0.33216 0.66784 0.00315 1.00000
  Nd5 Nd 0.88787 0.11213 0.75000 1.00000
  Nd6 Nd 0.11213 0.88787 0.25000 1.00000
  Dy1 Dy 0.55741 0.44259 0.75000 1.00000
  Dy2 Dy 0.44259 0.55741 0.25000 1.00000
  Er1 Er 0.22111 0.77889 0.75000 1.00000
  Er2 Er 0.77889 0.22111 0.25000 1.00000
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