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NdY7Tm4

Alexandria ALEX

Alex-ID: agm006054530 · Space group: C2/m (#12)

Basic Information

Formula
NdY7Tm4
Alex-ID
agm006054530
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
394.91
ų
Cell a
6.7025
Å
Cell b
6.7025
Å
Cell c
12.6088
Å
α angle
65.46
°
β angle
65.46
°
γ angle
51.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY7Tm4
Nd
1.00 · 8.3%
Y
7.00 · 58.3%
Tm
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3016
eV/atom
Formation energy
0.2938
eV/atom
Corrected total energy
-64.3742
eV
Raw total energy
-64.3742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
21.7232
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

Y5Tm NdY2 YTm2

Computed at

2023-08-18 15:08:24.706028

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: agm006054530).

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 agm006054530
data_agm006054530
_cell_length_a     6.70248
_cell_length_b     6.70248
_cell_length_c     12.60878
_cell_angle_alpha  65.46158
_cell_angle_beta   65.46158
_cell_angle_gamma  51.81082
_cell_volume       394.90725
_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 0.21055 0.21055 0.07802 1.00000
  Y2 Y 0.78945 0.78945 0.92198 1.00000
  Y3 Y 0.94290 0.94290 0.33023 1.00000
  Y4 Y 0.05710 0.05710 0.66977 1.00000
  Y5 Y 0.63549 0.63549 0.49491 1.00000
  Y6 Y 0.50000 0.50000 0.00000 1.00000
  Y7 Y 0.36451 0.36451 0.50509 1.00000
  Tm1 Tm 0.36623 0.36623 0.77406 1.00000
  Tm2 Tm 0.63377 0.63377 0.22594 1.00000
  Tm3 Tm 0.25243 0.25243 0.31483 1.00000
  Tm4 Tm 0.74757 0.74757 0.68517 1.00000
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