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Nd2Y5Tm2

Alexandria ALEX

Alex-ID: agm009852743 · Space group: P-1 (#2)

Basic Information

Formula
Nd2Y5Tm2
Alex-ID
agm009852743
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
291.16
ų
Cell a
6.1971
Å
Cell b
6.1900
Å
Cell c
7.9977
Å
α angle
82.61
°
β angle
75.11
°
γ angle
80.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y5Tm2
Nd
2.00 · 22.2%
Y
5.00 · 55.6%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
0.0228
eV/atom
Corrected total energy
-50.5982
eV
Raw total energy
-50.5982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4227
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_199_spg12

Decomposition

NdY2 YTm2

Computed at

2024-05-10 20:59:28.308140

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: agm009852743).

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 agm009852743
data_agm009852743
_cell_length_a     6.19711
_cell_length_b     6.18999
_cell_length_c     7.99766
_cell_angle_alpha  82.60642
_cell_angle_beta   75.10762
_cell_angle_gamma  80.41786
_cell_volume       291.15880
_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 0.22170 0.44451 0.11097 1.00000
  Nd2 Nd 0.77830 0.55549 0.88903 1.00000
  Y1 Y 0.11287 0.22211 0.55369 1.00000
  Y2 Y 0.88713 0.77789 0.44631 1.00000
  Y3 Y 0.55485 0.11158 0.77432 1.00000
  Y4 Y 0.44515 0.88842 0.22568 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.66567 0.33482 0.33416 1.00000
  Tm2 Tm 0.33433 0.66518 0.66584 1.00000
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