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Tb2CeThAs4

Alexandria ALEX

Alex-ID: agm013979987 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2CeThAs4
Alex-ID
agm013979987
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
208.59
ų
Cell a
7.2577
Å
Cell b
7.2577
Å
Cell c
7.2577
Å
α angle
131.73
°
β angle
131.73
°
γ angle
70.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CeThAs4
Tb
2.00 · 25.0%
Ce
1.00 · 12.5%
Th
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0096
eV/atom
Formation energy
-1.4828
eV/atom
Corrected total energy
-53.0816
eV
Raw total energy
-53.0816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.6062
Total magnetisation
0.7780
μB

Additional Information

Prototype ID

ABC2D4_212_spg8

Decomposition

Ce3ThAs4 Tb3ThAs4

Computed at

2025-03-14 09:48:53

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: agm013979987).

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 agm013979987
data_agm013979987
_cell_length_a     7.25770
_cell_length_b     7.25770
_cell_length_c     7.25770
_cell_angle_alpha  131.72948
_cell_angle_beta   131.72948
_cell_angle_gamma  70.65662
_cell_volume       208.58675
_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 0.25000 0.75000 0.50000 1.00000
  Tb2 Tb 0.75000 0.25000 0.50000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.74882 0.74882 0.00000 1.00000
  As4 As 0.25118 0.25118 0.00000 1.00000
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