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SrH4NCl3

Alexandria ALEX

Alex-ID: agm006749656 · Space group: P2_1 (#4)

Basic Information

Formula
SrH4NCl3
Alex-ID
agm006749656
Elements
4
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
332.87
ų
Cell a
10.5602
Å
Cell b
4.3365
Å
Cell c
7.5114
Å
α angle
75.40
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH4NCl3
Sr
2.00 · 11.1%
H
8.00 · 44.4%
N
2.00 · 11.1%
Cl
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.5340
eV/atom
Corrected total energy
-80.3368
eV
Raw total energy
-80.3368
eV

Electronic Structure

Indirect band gap
5.0664
eV
Direct band gap
5.0664
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_114_spg4

Decomposition

H4NCl SrCl2

Computed at

2024-04-22 05:52:42.087345

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: agm006749656).

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 agm006749656
data_agm006749656
_cell_length_a     10.56024
_cell_length_b     4.33654
_cell_length_c     7.51144
_cell_angle_alpha  75.39619
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.87274
_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
  Sr1 Sr 0.73871 0.93512 0.98758 1.00000
  Sr2 Sr 0.23871 0.06488 0.01242 1.00000
  H1 H 0.05086 0.05539 0.59090 1.00000
  H2 H 0.97502 0.16413 0.38569 1.00000
  H3 H 0.08258 0.40600 0.44194 1.00000
  H4 H 0.94154 0.35500 0.55492 1.00000
  H5 H 0.58258 0.59400 0.55806 1.00000
  H6 H 0.44154 0.64500 0.44508 1.00000
  H7 H 0.55086 0.94461 0.40910 1.00000
  H8 H 0.47502 0.83587 0.61431 1.00000
  N1 N 0.01118 0.24639 0.49441 1.00000
  N2 N 0.51118 0.75361 0.50559 1.00000
  Cl1 Cl 0.67229 0.32637 0.23855 1.00000
  Cl2 Cl 0.17229 0.67363 0.76145 1.00000
  Cl3 Cl 0.29419 0.45224 0.27459 1.00000
  Cl4 Cl 0.79419 0.54776 0.72541 1.00000
  Cl5 Cl 0.98429 0.92893 0.15741 1.00000
  Cl6 Cl 0.48429 0.07107 0.84259 1.00000
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