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NdY3TlGa

Alexandria ALEX

Alex-ID: agm005029367 · Space group: C2/m (#12)

Basic Information

Formula
NdY3TlGa
Alex-ID
agm005029367
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.91
ų
Cell a
8.5500
Å
Cell b
8.5500
Å
Cell c
6.3098
Å
α angle
104.15
°
β angle
104.15
°
γ angle
52.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY3TlGa
Nd
2.00 · 16.7%
Y
6.00 · 50.0%
Tl
2.00 · 16.7%
Ga
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
-0.2751
eV/atom
Corrected total energy
-62.4152
eV
Raw total energy
-62.4152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
12.1261
Total magnetisation
1.2717
μB

Additional Information

Prototype ID

ABCD3_536_spg12

Decomposition

Y5TlGa2 Y5Tl3 Nd5Tl3 Nd

Computed at

2022-07-05 19:47:57.016309

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: agm005029367).

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 agm005029367
data_agm005029367
_cell_length_a     8.55000
_cell_length_b     8.55000
_cell_length_c     6.30983
_cell_angle_alpha  104.14765
_cell_angle_beta   104.14765
_cell_angle_gamma  52.89616
_cell_volume       353.90510
_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 0.30714 0.69286 0.50000 1.00000
  Nd2 Nd 0.69286 0.30714 0.50000 1.00000
  Y1 Y 0.17499 0.17499 0.60398 1.00000
  Y2 Y 0.12773 0.61548 0.91935 1.00000
  Y3 Y 0.61548 0.12773 0.91935 1.00000
  Y4 Y 0.38452 0.87227 0.08065 1.00000
  Y5 Y 0.87227 0.38452 0.08065 1.00000
  Y6 Y 0.82501 0.82501 0.39602 1.00000
  Tl1 Tl 0.69803 0.69803 0.71987 1.00000
  Tl2 Tl 0.30197 0.30197 0.28013 1.00000
  Ga1 Ga 0.99911 0.99911 0.78569 1.00000
  Ga2 Ga 0.00089 0.00089 0.21431 1.00000
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