Li2H2BrN
Alexandria ALEXAlex-ID: agm006228769 · Space group: Pnma (#62)
Basic Information
Formula
Li2H2BrN
Alex-ID
agm006228769
Elements
4
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
789.03
ų
Cell a
7.9314
Å
Cell b
8.1704
Å
Cell c
12.1757
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Li2H2BrN
Br
8.00 · 16.7%
H
16.00 · 33.3%
Li
16.00 · 33.3%
N
8.00 · 16.7%
Energy & Stability
Energy above hull
0.6720
eV/atom
Formation energy
-0.2921
eV/atom
Corrected total energy
-173.4815
eV
Raw total energy
-173.4815
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
9.4479
Total magnetisation
3.9519
μB
Additional Information
Prototype ID
ABC2D2_184_spg62
Decomposition
LiH2N LiBr
Computed at
2024-11-07 13:23:02
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: agm006228769).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006228769
data_agm006228769
_cell_length_a 7.93141
_cell_length_b 8.17044
_cell_length_c 12.17574
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 789.02573
_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
Br1 Br 0.75000 0.66477 0.68003 1.00000
Br2 Br 0.25000 0.16477 0.81997 1.00000
Br3 Br 0.25000 0.33523 0.31997 1.00000
Br4 Br 0.75000 0.83523 0.18003 1.00000
Br5 Br 0.75000 0.17132 0.82696 1.00000
Br6 Br 0.25000 0.67132 0.67304 1.00000
Br7 Br 0.25000 0.82868 0.17304 1.00000
Br8 Br 0.75000 0.32868 0.32696 1.00000
H1 H 0.02378 0.16468 0.81941 1.00000
H2 H 0.97622 0.66468 0.68059 1.00000
H3 H 0.52378 0.83532 0.18059 1.00000
H4 H 0.47622 0.33532 0.31941 1.00000
H5 H 0.97622 0.83532 0.18059 1.00000
H6 H 0.02378 0.33532 0.31941 1.00000
H7 H 0.47622 0.16468 0.81941 1.00000
H8 H 0.52378 0.66468 0.68059 1.00000
H9 H 0.99890 0.31241 0.58978 1.00000
H10 H 0.00110 0.81241 0.91022 1.00000
H11 H 0.49890 0.68759 0.41022 1.00000
H12 H 0.50110 0.18759 0.08978 1.00000
H13 H 0.00110 0.68759 0.41022 1.00000
H14 H 0.99890 0.18759 0.08978 1.00000
H15 H 0.50110 0.31241 0.58978 1.00000
H16 H 0.49890 0.81241 0.91022 1.00000
Li1 Li 0.75000 0.33872 0.64045 1.00000
Li2 Li 0.25000 0.83872 0.85955 1.00000
Li3 Li 0.25000 0.66128 0.35955 1.00000
Li4 Li 0.75000 0.16128 0.14045 1.00000
Li5 Li 0.75000 0.85444 0.86826 1.00000
Li6 Li 0.25000 0.35444 0.63174 1.00000
Li7 Li 0.25000 0.14556 0.13174 1.00000
Li8 Li 0.75000 0.64556 0.36826 1.00000
Li9 Li 0.99083 0.28908 0.95836 1.00000
Li10 Li 0.00917 0.78908 0.54164 1.00000
Li11 Li 0.49083 0.71092 0.04164 1.00000
Li12 Li 0.50917 0.21092 0.45836 1.00000
Li13 Li 0.00917 0.71092 0.04164 1.00000
Li14 Li 0.99083 0.21092 0.45836 1.00000
Li15 Li 0.50917 0.28908 0.95836 1.00000
Li16 Li 0.49083 0.78908 0.54164 1.00000
N1 N 0.82237 0.50496 0.00355 1.00000
N2 N 0.17763 0.00496 0.49645 1.00000
N3 N 0.32237 0.49504 0.99645 1.00000
N4 N 0.67763 0.99504 0.50355 1.00000
N5 N 0.17763 0.49504 0.99645 1.00000
N6 N 0.82237 0.99504 0.50355 1.00000
N7 N 0.67763 0.50496 0.00355 1.00000
N8 N 0.32237 0.00496 0.49645 1.00000
