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NdY2(Ho2Tm)2

Alexandria ALEX

Alex-ID: agm004569245 · Space group: P-1 (#2)

Basic Information

Formula
NdY2(Ho2Tm)2
Alex-ID
agm004569245
Elements
4
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
287.28
ų
Cell a
6.6806
Å
Cell b
9.8650
Å
Cell c
6.6201
Å
α angle
121.08
°
β angle
126.47
°
γ angle
59.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY2(Ho2Tm)2
Nd
1.00 · 11.1%
Y
2.00 · 22.2%
Ho
4.00 · 44.4%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0898
eV/atom
Formation energy
0.0836
eV/atom
Corrected total energy
-44.2029
eV
Raw total energy
-44.2028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4815
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D4_213_spg12

Decomposition

Ho7Tm2 NdY2 HoTm2

Computed at

2022-06-19 22:39:23.034942

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: agm004569245).

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 agm004569245
data_agm004569245
_cell_length_a     6.68062
_cell_length_b     9.86500
_cell_length_c     6.62006
_cell_angle_alpha  121.08500
_cell_angle_beta   126.47434
_cell_angle_gamma  59.42916
_cell_volume       287.28011
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.26869 0.65561 0.59670 1.00000
  Y2 Y 0.73131 0.34439 0.40330 1.00000
  Ho1 Ho 0.73003 0.88036 0.19312 1.00000
  Ho2 Ho 0.62342 0.75731 0.50957 1.00000
  Ho3 Ho 0.26997 0.11964 0.80688 1.00000
  Ho4 Ho 0.37658 0.24269 0.49043 1.00000
  Tm1 Tm 0.81664 0.44593 0.03566 1.00000
  Tm2 Tm 0.18336 0.55407 0.96434 1.00000
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