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LaEr2As3

Alexandria ALEX

Alex-ID: agm034114112 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
LaEr2As3
Alex-ID
agm034114112
Elements
3
Sites
24
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
620.66
ų
Cell a
13.8696
Å
Cell b
13.2262
Å
Cell c
7.2422
Å
α angle
79.47
°
β angle
69.64
°
γ angle
30.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaEr2As3
La
4.00 · 16.7%
Er
8.00 · 33.3%
As
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-1.5190
eV/atom
Corrected total energy
-148.4630
eV
Raw total energy
-148.4630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
2.4229
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3_2914_spg15

Decomposition

ErAs LaAs

Computed at

2025-04-15 04:14:31

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: agm034114112).

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 agm034114112
data_agm034114112
_cell_length_a     13.86965
_cell_length_b     13.22622
_cell_length_c     7.24219
_cell_angle_alpha  79.46851
_cell_angle_beta   69.64325
_cell_angle_gamma  30.88824
_cell_volume       620.65793
_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
  La1 La 0.91681 0.91681 0.08319 1.00000
  La2 La 0.33319 0.33319 0.16681 1.00000
  La3 La 0.16681 0.16681 0.33319 1.00000
  La4 La 0.08319 0.08319 0.91681 1.00000
  Er1 Er 0.00086 0.00086 0.49914 1.00000
  Er2 Er 0.41603 0.41603 0.58397 1.00000
  Er3 Er 0.83397 0.83397 0.66603 1.00000
  Er4 Er 0.24914 0.24914 0.75086 1.00000
  Er5 Er 0.75086 0.75086 0.24914 1.00000
  Er6 Er 0.66603 0.66603 0.83397 1.00000
  Er7 Er 0.58397 0.58397 0.41603 1.00000
  Er8 Er 0.49914 0.49914 0.00086 1.00000
  As1 As 0.66918 0.16848 0.81965 1.00000
  As2 As 0.16848 0.66918 0.34268 1.00000
  As3 As 0.58082 0.08152 0.43035 1.00000
  As4 As 0.08152 0.58082 0.90732 1.00000
  As5 As 0.51145 0.98855 0.98855 1.00000
  As6 As 0.98855 0.51145 0.51145 1.00000
  As7 As 0.90732 0.43035 0.08152 1.00000
  As8 As 0.43035 0.90732 0.58082 1.00000
  As9 As 0.34268 0.81965 0.16848 1.00000
  As10 As 0.81965 0.34268 0.66918 1.00000
  As11 As 0.73855 0.26145 0.26145 1.00000
  As12 As 0.26145 0.73855 0.73855 1.00000
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