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LaAsH3CO5

Alexandria ALEX

Alex-ID: agm006333382 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LaAsH3CO5
Alex-ID
agm006333382
Elements
5
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
282.34
ų
Cell a
5.2388
Å
Cell b
7.1771
Å
Cell c
7.5104
Å
α angle
90.53
°
β angle
90.80
°
γ angle
89.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAsH3CO5
La
2.00 · 9.1%
As
2.00 · 9.1%
H
6.00 · 27.3%
C
2.00 · 9.1%
O
10.00 · 45.5%

Energy & Stability

Energy above hull
0.4720
eV/atom
Formation energy
-1.5413
eV/atom
Corrected total energy
-140.5301
eV
Raw total energy
-133.5072
eV

Electronic Structure

Indirect band gap
0.7683
eV
Direct band gap
0.8235
eV
DOS at Fermi level
-0.1564
Total magnetisation
2.0042
μB

Additional Information

Prototype ID

ABCD3E5_19_spg2

Decomposition

La2As4O9 La2CO5 H2O C

Computed at

2024-07-09 18:16:32.988808

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: agm006333382).

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 agm006333382
data_agm006333382
_cell_length_a     5.23877
_cell_length_b     7.17705
_cell_length_c     7.51036
_cell_angle_alpha  90.53110
_cell_angle_beta   90.79570
_cell_angle_gamma  89.67006
_cell_volume       282.33782
_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 0.97355 0.85957 0.74577 1.00000
  La2 La 0.02645 0.14043 0.25423 1.00000
  As1 As 0.11042 0.31924 0.75761 1.00000
  As2 As 0.88958 0.68076 0.24239 1.00000
  H1 H 0.56075 0.23593 0.83440 1.00000
  H2 H 0.43925 0.76407 0.16560 1.00000
  H3 H 0.54030 0.37367 0.63501 1.00000
  H4 H 0.45970 0.62633 0.36499 1.00000
  H5 H 0.50677 0.48336 0.84794 1.00000
  H6 H 0.49323 0.51664 0.15206 1.00000
  C1 C 0.47151 0.35648 0.77056 1.00000
  C2 C 0.52849 0.64352 0.22944 1.00000
  O1 O 0.47708 0.80877 0.66473 1.00000
  O2 O 0.52292 0.19123 0.33527 1.00000
  O3 O 0.47995 0.90538 0.82046 1.00000
  O4 O 0.52005 0.09462 0.17954 1.00000
  O5 O 0.00887 0.18325 0.93187 1.00000
  O6 O 0.99113 0.81675 0.06813 1.00000
  O7 O 0.96591 0.83137 0.41700 1.00000
  O8 O 0.03409 0.16863 0.58300 1.00000
  O9 O 0.96980 0.53344 0.74411 1.00000
  O10 O 0.03020 0.46656 0.25589 1.00000
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