Navigation

HEAS Data Platform · Materials Science Database

Ac2LaThAs4

Alexandria ALEX

Alex-ID: agm031809314 · Space group: Imma (#74)

Basic Information

Formula
Ac2LaThAs4
Alex-ID
agm031809314
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
489.37
ų
Cell a
8.8448
Å
Cell b
8.8448
Å
Cell c
8.8448
Å
α angle
119.88
°
β angle
120.09
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2LaThAs4
Ac
4.00 · 25.0%
La
2.00 · 12.5%
Th
2.00 · 12.5%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-1.4967
eV/atom
Corrected total energy
-102.2761
eV
Raw total energy
-102.2761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5578
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Ac3La(ThAs3)2 Ac5ThAs6 La2ThAs3

Computed at

2025-02-28 10:21:26

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: agm031809314).

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 agm031809314
data_agm031809314
_cell_length_a     8.84478
_cell_length_b     8.84478
_cell_length_c     8.84478
_cell_angle_alpha  119.87656
_cell_angle_beta   120.09411
_cell_angle_gamma  90.02551
_cell_volume       489.37367
_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 0.00000 0.50000 0.50000 1.00000
  Ac2 Ac 0.50000 0.50000 0.00000 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  La1 La 0.50000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  As1 As 0.74665 0.76053 0.51388 1.00000
  As2 As 0.74665 0.23278 0.98612 1.00000
  As3 As 0.25335 0.76722 0.01388 1.00000
  As4 As 0.25335 0.23947 0.48612 1.00000
  As5 As 0.26444 0.75758 0.50685 1.00000
  As6 As 0.75073 0.75758 0.99315 1.00000
  As7 As 0.24927 0.24242 0.00685 1.00000
  As8 As 0.73556 0.24242 0.49315 1.00000
Get direct link