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CsLa(H2N)4

Alexandria ALEX

Alex-ID: agm006779121 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CsLa(H2N)4
Alex-ID
agm006779121
Elements
4
Sites
28
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
402.97
ų
Cell a
10.0209
Å
Cell b
10.0209
Å
Cell c
6.1814
Å
α angle
81.14
°
β angle
81.14
°
γ angle
134.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLa(H2N)4
Cs
2.00 · 7.1%
La
2.00 · 7.1%
H
16.00 · 57.1%
N
8.00 · 28.6%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7134
eV/atom
Corrected total energy
-146.9984
eV
Raw total energy
-146.9984
eV

Electronic Structure

Indirect band gap
2.4396
eV
Direct band gap
2.5664
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_15_spg15

Decomposition

CsLa(H2N)4

Computed at

2024-08-26 09:35:03.480298

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: agm006779121).

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 agm006779121
data_agm006779121
_cell_length_a     10.02090
_cell_length_b     10.02090
_cell_length_c     6.18141
_cell_angle_alpha  81.14208
_cell_angle_beta   81.14208
_cell_angle_gamma  134.86727
_cell_volume       402.96576
_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
  Cs1 Cs 0.69144 0.30856 0.75000 1.00000
  Cs2 Cs 0.30856 0.69144 0.25000 1.00000
  La1 La 0.06883 0.93117 0.25000 1.00000
  La2 La 0.93117 0.06883 0.75000 1.00000
  H1 H 0.69116 0.64971 0.74024 1.00000
  H2 H 0.79418 0.49969 0.21678 1.00000
  H3 H 0.87450 0.72461 0.82401 1.00000
  H4 H 0.35029 0.30884 0.75976 1.00000
  H5 H 0.98221 0.35961 0.97165 1.00000
  H6 H 0.64039 0.01779 0.52835 1.00000
  H7 H 0.27539 0.12550 0.67599 1.00000
  H8 H 0.49969 0.79418 0.71678 1.00000
  H9 H 0.50031 0.20582 0.28322 1.00000
  H10 H 0.72461 0.87450 0.32401 1.00000
  H11 H 0.35961 0.98221 0.47165 1.00000
  H12 H 0.01779 0.64039 0.02835 1.00000
  H13 H 0.64971 0.69116 0.24024 1.00000
  H14 H 0.12550 0.27539 0.17599 1.00000
  H15 H 0.20582 0.50031 0.78322 1.00000
  H16 H 0.30884 0.35029 0.25976 1.00000
  N1 N 0.94537 0.62536 0.18372 1.00000
  N2 N 0.84664 0.75994 0.68496 1.00000
  N3 N 0.62536 0.94537 0.68372 1.00000
  N4 N 0.24006 0.15336 0.81504 1.00000
  N5 N 0.75994 0.84664 0.18496 1.00000
  N6 N 0.37464 0.05463 0.31628 1.00000
  N7 N 0.15336 0.24006 0.31504 1.00000
  N8 N 0.05463 0.37464 0.81628 1.00000
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