CaH24(IN4)2
Alexandria ALEXAlex-ID: agm005222550 · Space group: Pnma (#62)
Basic Information
Formula
CaH24(IN4)2
Alex-ID
agm005222550
Elements
4
Sites
140
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,673.75
ų
Cell a
12.7690
Å
Cell b
7.8332
Å
Cell c
16.7338
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaH24(IN4)2
Ca
4.00 · 2.9%
H
96.00 · 68.6%
I
8.00 · 5.7%
N
32.00 · 22.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.6873
eV/atom
Corrected total energy
-682.1241
eV
Raw total energy
-682.1241
eV
Electronic Structure
Indirect band gap
3.8791
eV
Direct band gap
3.8791
eV
DOS at Fermi level
0.0000
Total magnetisation
1.1263
μB
Additional Information
Prototype ID
AB2C8D24_8_spg62
Decomposition
CaH24(IN4)2
Computed at
2024-10-05 03:08:46
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: agm005222550).
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 agm005222550
data_agm005222550
_cell_length_a 12.76901
_cell_length_b 7.83319
_cell_length_c 16.73379
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1673.74809
_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
Ca1 Ca 0.73761 0.25000 0.63908 1.00000
Ca2 Ca 0.23761 0.25000 0.86092 1.00000
Ca3 Ca 0.26239 0.75000 0.36092 1.00000
Ca4 Ca 0.76239 0.75000 0.13908 1.00000
H1 H 0.61208 0.92631 0.58420 1.00000
H2 H 0.11208 0.57369 0.91580 1.00000
H3 H 0.38792 0.42631 0.41580 1.00000
H4 H 0.88792 0.07369 0.08420 1.00000
H5 H 0.38792 0.07369 0.41580 1.00000
H6 H 0.88792 0.42631 0.08420 1.00000
H7 H 0.61208 0.57369 0.58420 1.00000
H8 H 0.11208 0.92631 0.91580 1.00000
H9 H 0.58870 0.93280 0.68096 1.00000
H10 H 0.08870 0.56720 0.81904 1.00000
H11 H 0.41130 0.43280 0.31904 1.00000
H12 H 0.91130 0.06720 0.18096 1.00000
H13 H 0.41130 0.06720 0.31904 1.00000
H14 H 0.91130 0.43280 0.18096 1.00000
H15 H 0.58870 0.56720 0.68096 1.00000
H16 H 0.08870 0.93280 0.81904 1.00000
H17 H 0.52756 0.06288 0.61972 1.00000
H18 H 0.02756 0.43712 0.88028 1.00000
H19 H 0.47244 0.56288 0.38028 1.00000
H20 H 0.97244 0.93712 0.11972 1.00000
H21 H 0.47244 0.93712 0.38028 1.00000
H22 H 0.97244 0.56288 0.11972 1.00000
H23 H 0.52756 0.43712 0.61972 1.00000
H24 H 0.02756 0.06288 0.88028 1.00000
H25 H 0.88566 0.95534 0.72052 1.00000
H26 H 0.38566 0.54466 0.77948 1.00000
H27 H 0.11434 0.45534 0.27948 1.00000
H28 H 0.61434 0.04466 0.22052 1.00000
H29 H 0.11434 0.04466 0.27948 1.00000
H30 H 0.61434 0.45534 0.22052 1.00000
H31 H 0.88566 0.54466 0.72052 1.00000
H32 H 0.38566 0.95534 0.77948 1.00000
H33 H 0.84465 0.08209 0.79239 1.00000
H34 H 0.34465 0.41791 0.70761 1.00000
H35 H 0.15535 0.58209 0.20761 1.00000
H36 H 0.65535 0.91791 0.29239 1.00000
H37 H 0.15535 0.91791 0.20761 1.00000
H38 H 0.65535 0.58209 0.29239 1.00000
H39 H 0.84465 0.41791 0.79239 1.00000
H40 H 0.34465 0.08209 0.70761 1.00000
H41 H 0.76484 0.94393 0.75319 1.00000
H42 H 0.26484 0.55607 0.74681 1.00000
H43 H 0.23516 0.44393 0.24681 1.00000
H44 H 0.73516 0.05607 0.25319 1.00000
H45 H 0.23516 0.05607 0.24681 1.00000
H46 H 0.73516 0.44393 0.25319 1.00000
H47 H 0.76484 0.55607 0.75319 1.00000
H48 H 0.26484 0.94393 0.74681 1.00000
H49 H 0.80786 0.94500 0.52951 1.00000
H50 H 0.30786 0.55500 0.97049 1.00000
H51 H 0.19214 0.44500 0.47049 1.00000
H52 H 0.69214 0.05500 0.02951 1.00000
H53 H 0.19214 0.05500 0.47049 1.00000
H54 H 0.69214 0.44500 0.02951 1.00000
H55 H 0.80786 0.55500 0.52951 1.00000
H56 H 0.30786 0.94500 0.97049 1.00000
H57 H 0.88412 0.09879 0.50011 1.00000
H58 H 0.38412 0.40121 0.99989 1.00000
H59 H 0.11588 0.59879 0.49989 1.00000
H60 H 0.61588 0.90121 0.00011 1.00000
H61 H 0.11588 0.90121 0.49989 1.00000
H62 H 0.61588 0.59879 0.00011 1.00000
H63 H 0.88412 0.40121 0.50011 1.00000
H64 H 0.38412 0.09879 0.99989 1.00000
H65 H 0.91703 0.98246 0.57774 1.00000
H66 H 0.41703 0.51754 0.92226 1.00000
H67 H 0.08297 0.48246 0.42226 1.00000
H68 H 0.58297 0.01754 0.07774 1.00000
H69 H 0.08297 0.01754 0.42226 1.00000
H70 H 0.58297 0.48246 0.07774 1.00000
H71 H 0.91703 0.51754 0.57774 1.00000
H72 H 0.41703 0.98246 0.92226 1.00000
H73 H 0.67070 0.14494 0.45799 1.00000
H74 H 0.17070 0.35506 0.04201 1.00000
H75 H 0.32930 0.64494 0.54201 1.00000
H76 H 0.82930 0.85506 0.95799 1.00000
H77 H 0.32930 0.85506 0.54201 1.00000
H78 H 0.82930 0.64494 0.95799 1.00000
H79 H 0.67070 0.35506 0.45799 1.00000
H80 H 0.17070 0.14494 0.04201 1.00000
H81 H 0.57179 0.25000 0.49591 1.00000
H82 H 0.07179 0.25000 0.00409 1.00000
H83 H 0.42821 0.75000 0.50409 1.00000
H84 H 0.92821 0.75000 0.99591 1.00000
H85 H 0.58245 0.14493 0.79303 1.00000
H86 H 0.08245 0.35507 0.70697 1.00000
H87 H 0.41755 0.64493 0.20697 1.00000
H88 H 0.91755 0.85507 0.29303 1.00000
H89 H 0.41755 0.85507 0.20697 1.00000
H90 H 0.91755 0.64493 0.29303 1.00000
H91 H 0.58245 0.35507 0.79303 1.00000
H92 H 0.08245 0.14493 0.70697 1.00000
H93 H 0.68095 0.25000 0.83030 1.00000
H94 H 0.18095 0.25000 0.66970 1.00000
H95 H 0.31905 0.75000 0.16970 1.00000
H96 H 0.81905 0.75000 0.33030 1.00000
I1 I 0.35018 0.25000 0.55805 1.00000
I2 I 0.85018 0.25000 0.94195 1.00000
I3 I 0.64982 0.75000 0.44195 1.00000
I4 I 0.14982 0.75000 0.05805 1.00000
I5 I 0.93167 0.25000 0.33324 1.00000
I6 I 0.43167 0.25000 0.16676 1.00000
I7 I 0.06833 0.75000 0.66676 1.00000
I8 I 0.56833 0.75000 0.83324 1.00000
N1 N 0.59905 0.00786 0.63128 1.00000
N2 N 0.09905 0.49214 0.86872 1.00000
N3 N 0.40095 0.50786 0.36872 1.00000
N4 N 0.90095 0.99214 0.13128 1.00000
N5 N 0.40095 0.99214 0.36872 1.00000
N6 N 0.90095 0.50786 0.13128 1.00000
N7 N 0.59905 0.49214 0.63128 1.00000
N8 N 0.09905 0.00786 0.86872 1.00000
N9 N 0.82330 0.02835 0.73879 1.00000
N10 N 0.32330 0.47165 0.76121 1.00000
N11 N 0.17670 0.52835 0.26121 1.00000
N12 N 0.67670 0.97165 0.23879 1.00000
N13 N 0.17670 0.97165 0.26121 1.00000
N14 N 0.67670 0.52835 0.23879 1.00000
N15 N 0.82330 0.47165 0.73879 1.00000
N16 N 0.32330 0.02835 0.76121 1.00000
N17 N 0.85480 0.04162 0.55054 1.00000
N18 N 0.35480 0.45838 0.94946 1.00000
N19 N 0.14520 0.54162 0.44946 1.00000
N20 N 0.64520 0.95838 0.05054 1.00000
N21 N 0.14520 0.95838 0.44946 1.00000
N22 N 0.64520 0.54162 0.05054 1.00000
N23 N 0.85480 0.45838 0.55054 1.00000
N24 N 0.35480 0.04162 0.94946 1.00000
N25 N 0.65196 0.25000 0.49156 1.00000
N26 N 0.15196 0.25000 0.00844 1.00000
N27 N 0.34804 0.75000 0.50844 1.00000
N28 N 0.84804 0.75000 0.99156 1.00000
N29 N 0.62864 0.25000 0.78363 1.00000
N30 N 0.12864 0.25000 0.71637 1.00000
N31 N 0.37136 0.75000 0.21637 1.00000
N32 N 0.87136 0.75000 0.28363 1.00000
