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TbCe2DyAs4

Alexandria ALEX

Alex-ID: agm004840468 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
TbCe2DyAs4
Alex-ID
agm004840468
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
205.28
ų
Cell a
4.1733
Å
Cell b
7.2174
Å
Cell c
7.2300
Å
α angle
70.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCe2DyAs4
Tb
1.00 · 12.5%
Ce
2.00 · 25.0%
Dy
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-1.4839
eV/atom
Corrected total energy
-51.5734
eV
Raw total energy
-51.5734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
10.9539
Total magnetisation
1.2671
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

CeDy2As3 Tb2CeAs3 CeAs

Computed at

2022-07-12 11:27:58.607442

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: agm004840468).

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 agm004840468
data_agm004840468
_cell_length_a     4.17329
_cell_length_b     7.21738
_cell_length_c     7.22999
_cell_angle_alpha  70.50333
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       205.28205
_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 1.00000 1.00000
  Ce1 Ce 0.00000 0.00000 1.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.49999 0.50000 1.00000
  As1 As 0.00000 0.74655 0.75051 1.00000
  As2 As 1.00000 0.25346 0.24948 1.00000
  As3 As 0.50000 0.74610 0.25194 1.00000
  As4 As 0.50000 0.25390 0.74806 1.00000
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