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Nd2Y2HoTh2

Alexandria ALEX

Alex-ID: agm017196048 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Y2HoTh2
Alex-ID
agm017196048
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
231.04
ų
Cell a
18.0034
Å
Cell b
18.0034
Å
Cell c
18.0034
Å
α angle
168.52
°
β angle
168.52
°
γ angle
16.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y2HoTh2
Nd
2.00 · 28.6%
Y
2.00 · 28.6%
Ho
1.00 · 14.3%
Th
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
0.0260
eV/atom
Corrected total energy
-41.7118
eV
Raw total energy
-41.7118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

YHoTh2 NdY2 Nd

Computed at

2025-06-22 01:04:48

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: agm017196048).

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 agm017196048
data_agm017196048
_cell_length_a     18.00336
_cell_length_b     18.00336
_cell_length_c     18.00336
_cell_angle_alpha  168.52228
_cell_angle_beta   168.52228
_cell_angle_gamma  16.25932
_cell_volume       231.03990
_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 0.57123 0.57123 0.00000 1.00000
  Nd2 Nd 0.42877 0.42877 0.00000 1.00000
  Y1 Y 0.85476 0.85476 0.00000 1.00000
  Y2 Y 0.14524 0.14524 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.71558 0.71558 0.00000 1.00000
  Th2 Th 0.28442 0.28442 0.00000 1.00000
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