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TbCe2NdAs4

Alexandria ALEX

Alex-ID: agm017169802 · Space group: I4/mmm (#139)

Basic Information

Formula
TbCe2NdAs4
Alex-ID
agm017169802
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
211.36
ų
Cell a
7.2893
Å
Cell b
7.2893
Å
Cell c
7.2893
Å
α angle
131.72
°
β angle
131.72
°
γ angle
70.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2NdAs4
Tb
1.00 · 12.5%
Ce
2.00 · 25.0%
Nd
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-1.4694
eV/atom
Corrected total energy
-51.6258
eV
Raw total energy
-51.6258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
12.8476
Total magnetisation
1.3945
μB

Additional Information

Prototype ID

ABC2D4_41_spg42

Decomposition

Ce2NdAs3 CeNdAs2 Tb2CeAs3

Computed at

2025-06-30 18:13:21

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: agm017169802).

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 agm017169802
data_agm017169802
_cell_length_a     7.28932
_cell_length_b     7.28932
_cell_length_c     7.28932
_cell_angle_alpha  131.72379
_cell_angle_beta   131.72379
_cell_angle_gamma  70.66562
_cell_volume       211.35926
_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
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.75000 0.25000 0.50000 1.00000
  Ce2 Ce 0.25000 0.75000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
  As2 As 0.00000 0.50000 0.50000 1.00000
  As3 As 0.25343 0.25343 0.00000 1.00000
  As4 As 0.74657 0.74657 0.00000 1.00000
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