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Nd5Y2ErTh

Alexandria ALEX

Alex-ID: agm005153597 · Space group: Cmcm (#63)

Basic Information

Formula
Nd5Y2ErTh
Alex-ID
agm005153597
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
626.87
ų
Cell a
5.4335
Å
Cell b
11.2099
Å
Cell c
10.6081
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Y2ErTh
Nd
10.00 · 55.6%
Y
4.00 · 22.2%
Er
2.00 · 11.1%
Th
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1482
eV/atom
Formation energy
0.1410
eV/atom
Corrected total energy
-95.0077
eV
Raw total energy
-95.0077
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
26.4008
Total magnetisation
-0.0022
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

YErTh2 NdY2 Nd Er2Th

Computed at

2023-01-19 16:39:40.281225

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: agm005153597).

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 agm005153597
data_agm005153597
_cell_length_a     5.43353
_cell_length_b     11.20994
_cell_length_c     10.60807
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.02546
_cell_volume       626.87026
_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
  Nd1 Nd 0.37535 0.75070 0.00822 1.00000
  Nd2 Nd 0.72168 0.44335 0.81493 1.00000
  Nd3 Nd 0.49999 0.99999 0.75824 1.00000
  Nd4 Nd 0.27822 0.55643 0.70131 1.00000
  Nd5 Nd 0.00102 0.00204 0.50828 1.00000
  Nd6 Nd 0.62465 0.24930 0.50822 1.00000
  Nd7 Nd 0.27832 0.55665 0.31493 1.00000
  Nd8 Nd 0.50001 0.00001 0.25824 1.00000
  Nd9 Nd 0.72178 0.44357 0.20131 1.00000
  Nd10 Nd 0.99898 0.99796 0.00828 1.00000
  Y1 Y 0.88675 0.77350 0.75670 1.00000
  Y2 Y 0.11316 0.22633 0.75986 1.00000
  Y3 Y 0.11325 0.22650 0.25670 1.00000
  Y4 Y 0.88684 0.77367 0.25986 1.00000
  Er1 Er 0.60231 0.20462 0.00828 1.00000
  Er2 Er 0.39769 0.79538 0.50828 1.00000
  Th1 Th 0.78657 0.57314 0.50815 1.00000
  Th2 Th 0.21343 0.42686 0.00815 1.00000
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