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TbDy(Tm2As3)2

Alexandria ALEX

Alex-ID: agm076097196 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
TbDy(Tm2As3)2
Alex-ID
agm076097196
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
289.31
ų
Cell a
7.0764
Å
Cell b
7.0764
Å
Cell c
7.0748
Å
α angle
80.42
°
β angle
99.58
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy(Tm2As3)2
Tb
1.00 · 8.3%
Dy
1.00 · 8.3%
Tm
4.00 · 33.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-1.5145
eV/atom
Corrected total energy
-73.1935
eV
Raw total energy
-73.1935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5307
eV
DOS at Fermi level
1.9209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D6_131_spg5

Decomposition

Tb3DyAs4 DyTm3As4 TmAs

Computed at

2025-01-20 11:33:12

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: agm076097196).

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 agm076097196
data_agm076097196
_cell_length_a     7.07643
_cell_length_b     7.07643
_cell_length_c     7.07482
_cell_angle_alpha  80.42082
_cell_angle_beta   99.57918
_cell_angle_gamma  59.99774
_cell_volume       289.31445
_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 0.09424 0.09424 0.00000 1.00000
  Dy1 Dy 0.92880 0.92880 0.50000 1.00000
  Tm1 Tm 0.76209 0.76209 0.00000 1.00000
  Tm2 Tm 0.26061 0.26061 0.50000 1.00000
  Tm3 Tm 0.59490 0.59490 0.50000 1.00000
  Tm4 Tm 0.42784 0.42784 0.00000 1.00000
  As1 As 0.67325 0.18032 0.74919 1.00000
  As2 As 0.01119 0.51230 0.74951 1.00000
  As3 As 0.34928 0.84212 0.75001 1.00000
  As4 As 0.18032 0.67325 0.25081 1.00000
  As5 As 0.84212 0.34928 0.24999 1.00000
  As6 As 0.51230 0.01119 0.25049 1.00000
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