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Nd(Y6Tm)2

Alexandria ALEX

Alex-ID: agm005772202 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
Nd(Y6Tm)2
Alex-ID
agm005772202
Elements
3
Sites
30
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
992.42
ų
Cell a
6.6799
Å
Cell b
6.6799
Å
Cell c
24.7271
Å
α angle
90.00
°
β angle
90.00
°
γ angle
115.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Y6Tm)2
Nd
2.00 · 6.7%
Y
24.00 · 80.0%
Tm
4.00 · 13.3%

Energy & Stability

Energy above hull
0.1852
eV/atom
Formation energy
0.1781
eV/atom
Corrected total energy
-177.2026
eV
Raw total energy
-177.2026
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
57.6742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_71_spg67

Decomposition

Y5Tm NdY2

Computed at

2023-07-18 08:47:33.439279

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: agm005772202).

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 agm005772202
data_agm005772202
_cell_length_a     6.67990
_cell_length_b     6.67990
_cell_length_c     24.72711
_cell_angle_alpha  89.99855
_cell_angle_beta   89.99855
_cell_angle_gamma  115.91269
_cell_volume       992.42078
_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 0.50000 0.00000 0.99961 1.00000
  Nd2 Nd 1.00000 0.50000 0.00039 1.00000
  Y1 Y 0.50000 0.50000 0.79895 1.00000
  Y2 Y 0.00000 0.00000 0.79895 1.00000
  Y3 Y 0.75067 0.74932 0.92087 1.00000
  Y4 Y 0.25037 0.75037 0.86883 1.00000
  Y5 Y 0.00000 0.00000 0.32643 1.00000
  Y6 Y 0.24963 0.74963 0.13117 1.00000
  Y7 Y 0.76056 0.26056 0.58773 1.00000
  Y8 Y 0.50000 0.50000 0.32643 1.00000
  Y9 Y 0.24932 0.25067 0.92087 1.00000
  Y10 Y 0.74933 0.75068 0.07913 1.00000
  Y11 Y 0.26414 0.23587 0.56102 1.00000
  Y12 Y 0.73944 0.23944 0.41227 1.00000
  Y13 Y 1.00000 1.00000 0.67357 1.00000
  Y14 Y 0.23586 0.26413 0.43898 1.00000
  Y15 Y 0.25068 0.24933 0.07913 1.00000
  Y16 Y 0.76413 0.73586 0.43898 1.00000
  Y17 Y 0.73587 0.76414 0.56102 1.00000
  Y18 Y 1.00000 1.00000 0.20105 1.00000
  Y19 Y 0.23944 0.73944 0.58773 1.00000
  Y20 Y 0.50000 0.50000 0.67357 1.00000
  Y21 Y 0.74964 0.24964 0.86883 1.00000
  Y22 Y 0.50000 0.50000 0.20105 1.00000
  Y23 Y 0.26056 0.76056 0.41227 1.00000
  Y24 Y 0.75036 0.25036 0.13117 1.00000
  Tm1 Tm 0.50000 0.00000 0.26657 1.00000
  Tm2 Tm 0.00000 0.50000 0.26927 1.00000
  Tm3 Tm 1.00000 0.50000 0.73343 1.00000
  Tm4 Tm 0.50000 1.00000 0.73073 1.00000
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