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La2Tb(NdAs2)3

Alexandria ALEX

Alex-ID: agm044476645 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb(NdAs2)3
Alex-ID
agm044476645
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.19
ų
Cell a
9.5806
Å
Cell b
9.5806
Å
Cell c
8.5761
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb(NdAs2)3
La
2.00 · 16.7%
Tb
1.00 · 8.3%
Nd
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-1.5287
eV/atom
Corrected total energy
-75.0456
eV
Raw total energy
-75.0455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
1.5873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

La5NdAs6 TbAs NdAs

Computed at

2025-01-20 11:21:42

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: agm044476645).

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 agm044476645
data_agm044476645
_cell_length_a     9.58056
_cell_length_b     9.58056
_cell_length_c     8.57610
_cell_angle_alpha  77.06959
_cell_angle_beta   102.93041
_cell_angle_gamma  154.13904
_cell_volume       334.18563
_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 0.83365 0.16635 0.16690 1.00000
  La2 La 0.16635 0.83365 0.83310 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.16584 0.83416 0.33293 1.00000
  Nd3 Nd 0.83416 0.16584 0.66707 1.00000
  As1 As 0.66338 0.33662 0.08440 1.00000
  As2 As 0.66640 0.33360 0.58046 1.00000
  As3 As 0.33662 0.66338 0.91560 1.00000
  As4 As 0.99930 0.00070 0.75495 1.00000
  As5 As 0.00070 0.99930 0.24505 1.00000
  As6 As 0.33360 0.66640 0.41954 1.00000
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