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Nd4Er3Tl4

Alexandria ALEX

Alex-ID: agm003379243 · Space group: Immm (#71)

Basic Information

Formula
Nd4Er3Tl4
Alex-ID
agm003379243
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
335.36
ų
Cell a
3.6441
Å
Cell b
9.4626
Å
Cell c
10.9676
Å
α angle
115.56
°
β angle
99.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Er3Tl4
Nd
4.00 · 36.4%
Er
3.00 · 27.3%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-0.2396
eV/atom
Corrected total energy
-44.8787
eV
Raw total energy
-44.8787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0794
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Nd2Er3Tl4 NdEr8 Nd5Tl3

Computed at

2022-02-09 05:07:45.877722

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: agm003379243).

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 agm003379243
data_agm003379243
_cell_length_a     3.64408
_cell_length_b     9.46265
_cell_length_c     10.96755
_cell_angle_alpha  115.55598
_cell_angle_beta   99.56289
_cell_angle_gamma  90.00000
_cell_volume       335.35516
_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 0.33875 0.16375 0.67750 1.00000
  Nd2 Nd 0.66125 0.48625 0.32250 1.00000
  Nd3 Nd 0.66125 0.83625 0.32250 1.00000
  Nd4 Nd 0.33875 0.51375 0.67750 1.00000
  Er1 Er 0.09317 0.09317 0.18634 1.00000
  Er2 Er 0.90683 0.90683 0.81366 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Tl1 Tl 0.27698 0.77698 0.55395 1.00000
  Tl2 Tl 0.72302 0.22302 0.44605 1.00000
  Tl3 Tl 0.50000 0.78029 0.00000 1.00000
  Tl4 Tl 0.50000 0.21971 1.00000 1.00000
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