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LaTb(NdAs2)2

Alexandria ALEX

Alex-ID: agm004839072 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
LaTb(NdAs2)2
Alex-ID
agm004839072
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
439.47
ų
Cell a
8.5333
Å
Cell b
8.5332
Å
Cell c
8.5377
Å
α angle
120.02
°
β angle
120.02
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb(NdAs2)2
La
2.00 · 12.5%
Tb
2.00 · 12.5%
Nd
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.5224
eV/atom
Corrected total energy
-99.7644
eV
Raw total energy
-99.7644
eV

Electronic Structure

Indirect band gap
0.0007
eV
Direct band gap
0.0085
eV
DOS at Fermi level
2.7424
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

La5NdAs6 TbAs NdAs

Computed at

2023-01-21 16:10:01.819322

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: agm004839072).

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 agm004839072
data_agm004839072
_cell_length_a     8.53326
_cell_length_b     8.53325
_cell_length_c     8.53766
_cell_angle_alpha  120.01751
_cell_angle_beta   120.01743
_cell_angle_gamma  89.97206
_cell_volume       439.47052
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.00000 1.00000 1.00000 1.00000
  Tb1 Tb 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 1.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 1.00000 0.50000 1.00000
  Nd3 Nd 0.00000 1.00000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.00000 1.00000
  As1 As 0.24591 0.74330 0.99455 1.00000
  As2 As 0.75670 0.25409 0.50545 1.00000
  As3 As 0.24330 0.74591 0.49455 1.00000
  As4 As 0.75409 0.25670 0.00545 1.00000
  As5 As 0.75271 0.74726 0.00277 1.00000
  As6 As 0.75274 0.74729 0.49723 1.00000
  As7 As 0.24726 0.25271 0.50277 1.00000
  As8 As 0.24729 0.25274 0.99723 1.00000
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