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Nd4TlIr

Alexandria ALEX

Alex-ID: agm005808552 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
Nd4TlIr
Alex-ID
agm005808552
Elements
3
Sites
24
Space group
F-43m (#216)
Crystal system
cubic
Volume
708.71
ų
Cell a
10.0075
Å
Cell b
10.0075
Å
Cell c
10.0075
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4TlIr
Nd
16.00 · 66.7%
Tl
4.00 · 16.7%
Ir
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4508
eV/atom
Corrected total energy
-132.0867
eV
Raw total energy
-132.0867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.7429
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_183_spg216

Decomposition

Nd4TlIr

Computed at

2023-07-30 18:19:51.367620

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: agm005808552).

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 agm005808552
data_agm005808552
_cell_length_a     10.00754
_cell_length_b     10.00753
_cell_length_c     10.00753
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00000
_cell_volume       708.70648
_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 0.40138 0.40138 0.40138 1.00000
  Nd2 Nd 0.79587 0.40138 0.40138 1.00000
  Nd3 Nd 0.40138 0.79587 0.40138 1.00000
  Nd4 Nd 0.40138 0.40138 0.79587 1.00000
  Nd5 Nd 0.55913 0.55913 0.94087 1.00000
  Nd6 Nd 0.94087 0.94087 0.55913 1.00000
  Nd7 Nd 0.55913 0.94087 0.55913 1.00000
  Nd8 Nd 0.94087 0.55913 0.94087 1.00000
  Nd9 Nd 0.94087 0.55913 0.55913 1.00000
  Nd10 Nd 0.55913 0.94087 0.94087 1.00000
  Nd11 Nd 0.19201 0.19201 0.80799 1.00000
  Nd12 Nd 0.80799 0.80799 0.19201 1.00000
  Nd13 Nd 0.19201 0.80799 0.19201 1.00000
  Nd14 Nd 0.80799 0.19201 0.80799 1.00000
  Nd15 Nd 0.80799 0.19201 0.19201 1.00000
  Nd16 Nd 0.19201 0.80799 0.80799 1.00000
  Tl1 Tl 0.16537 0.16537 0.16537 1.00000
  Tl2 Tl 0.50389 0.16537 0.16537 1.00000
  Tl3 Tl 0.16537 0.50389 0.16537 1.00000
  Tl4 Tl 0.16537 0.16537 0.50389 1.00000
  Ir1 Ir 0.60839 0.60839 0.60839 1.00000
  Ir2 Ir 0.17484 0.60839 0.60839 1.00000
  Ir3 Ir 0.60839 0.17484 0.60839 1.00000
  Ir4 Ir 0.60839 0.60839 0.17484 1.00000
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