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AcTb2As3

Alexandria ALEX

Alex-ID: agm018108317 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
AcTb2As3
Alex-ID
agm018108317
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
670.27
ų
Cell a
6.0812
Å
Cell b
8.5697
Å
Cell c
12.8616
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTb2As3
Ac
4.00 · 16.7%
Tb
8.00 · 33.3%
As
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0729
eV/atom
Formation energy
-1.4492
eV/atom
Corrected total energy
-144.0665
eV
Raw total energy
-144.0665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0393
eV
DOS at Fermi level
2.6785
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_35_spg14

Decomposition

TbAs AcAs

Computed at

2025-04-13 12:51:55

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: agm018108317).

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 agm018108317
data_agm018108317
_cell_length_a     6.08120
_cell_length_b     8.56974
_cell_length_c     12.86159
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       670.27209
_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
  Ac1 Ac 0.75000 0.87133 0.07925 1.00000
  Ac2 Ac 0.75000 0.37133 0.42075 1.00000
  Ac3 Ac 0.25000 0.62867 0.57925 1.00000
  Ac4 Ac 0.25000 0.12867 0.92075 1.00000
  Tb1 Tb 0.75000 0.87450 0.75280 1.00000
  Tb2 Tb 0.75000 0.37450 0.74720 1.00000
  Tb3 Tb 0.75000 0.87922 0.41468 1.00000
  Tb4 Tb 0.75000 0.37922 0.08532 1.00000
  Tb5 Tb 0.25000 0.62078 0.91468 1.00000
  Tb6 Tb 0.25000 0.12078 0.58532 1.00000
  Tb7 Tb 0.25000 0.62550 0.25280 1.00000
  Tb8 Tb 0.25000 0.12550 0.24720 1.00000
  As1 As 0.75000 0.63990 0.58871 1.00000
  As2 As 0.75000 0.13990 0.91129 1.00000
  As3 As 0.75000 0.61298 0.90959 1.00000
  As4 As 0.75000 0.11298 0.59041 1.00000
  As5 As 0.75000 0.62621 0.25299 1.00000
  As6 As 0.75000 0.12621 0.24701 1.00000
  As7 As 0.25000 0.87379 0.75299 1.00000
  As8 As 0.25000 0.37379 0.74701 1.00000
  As9 As 0.25000 0.88702 0.40959 1.00000
  As10 As 0.25000 0.38702 0.09041 1.00000
  As11 As 0.25000 0.86010 0.08871 1.00000
  As12 As 0.25000 0.36010 0.41129 1.00000
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