CaH24C6Br2(N2O)6
Alexandria ALEXAlex-ID: agm005264441 · 空间群: P2_1/c (#14)
基础信息
化学式
CaH24C6Br2(N2O)6
Alex-ID
agm005264441
元素数
6
位点数
102
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,128.36
ų
晶胞参数 a
10.3676
Å
晶胞参数 b
8.1094
Å
晶胞参数 c
13.4709
Å
α 角
90.00
°
β 角
94.94
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
CaH24C6Br2(N2O)6
Ca
2.00 · 2.0%
H
48.00 · 47.1%
C
12.00 · 11.8%
Br
4.00 · 3.9%
N
24.00 · 23.5%
O
12.00 · 11.8%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.8802
eV/atom
校正后总能量
-617.0290
eV
原始总能量
-608.6015
eV
电子结构
间接带隙
4.7500
eV
直接带隙
4.7500
eV
费米能级态密度
0.0000
总磁矩
0.3562
μB
其他信息
原型 ID
AB2C6D6E12F24_0_spg14
分解产物
CaH24C6Br2(N2O)6
计算时间
2024-10-05 02:58:20
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005264441).
文献引用
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}
}晶体结构 3D 渲染
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005264441
data_agm005264441
_cell_length_a 10.36763
_cell_length_b 8.10941
_cell_length_c 13.47088
_cell_angle_alpha 90.00000
_cell_angle_beta 94.94352
_cell_angle_gamma 90.00000
_cell_volume 1128.35614
_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 0.00000 0.50000 0.50000 1.00000
Ca2 Ca 0.00000 0.00000 0.00000 1.00000
H1 H 0.43200 0.70042 0.47900 1.00000
H2 H 0.56800 0.20042 0.02100 1.00000
H3 H 0.56800 0.29958 0.52100 1.00000
H4 H 0.43200 0.79958 0.97900 1.00000
H5 H 0.44805 0.67386 0.35045 1.00000
H6 H 0.55195 0.17386 0.14955 1.00000
H7 H 0.55195 0.32614 0.64955 1.00000
H8 H 0.44805 0.82614 0.85045 1.00000
H9 H 0.28722 0.55019 0.25031 1.00000
H10 H 0.71278 0.05019 0.24969 1.00000
H11 H 0.71278 0.44981 0.74969 1.00000
H12 H 0.28722 0.94981 0.75031 1.00000
H13 H 0.13852 0.50434 0.29919 1.00000
H14 H 0.86148 0.00434 0.20081 1.00000
H15 H 0.86148 0.49566 0.70081 1.00000
H16 H 0.13852 0.99566 0.79919 1.00000
H17 H 0.28556 0.33809 0.54472 1.00000
H18 H 0.71444 0.83809 0.95528 1.00000
H19 H 0.71444 0.66191 0.45528 1.00000
H20 H 0.28556 0.16191 0.04472 1.00000
H21 H 0.36282 0.14599 0.57063 1.00000
H22 H 0.63718 0.64599 0.92937 1.00000
H23 H 0.63718 0.85401 0.42937 1.00000
H24 H 0.36282 0.35401 0.07063 1.00000
H25 H 0.24847 0.91094 0.56053 1.00000
H26 H 0.75153 0.41094 0.93947 1.00000
H27 H 0.75153 0.08906 0.43947 1.00000
H28 H 0.24847 0.58906 0.06053 1.00000
H29 H 0.08068 0.90819 0.52568 1.00000
H30 H 0.91932 0.40819 0.97432 1.00000
H31 H 0.91932 0.09181 0.47432 1.00000
H32 H 0.08068 0.59181 0.02568 1.00000
H33 H 0.27902 0.63726 0.66939 1.00000
H34 H 0.72098 0.13726 0.83061 1.00000
H35 H 0.72098 0.36274 0.33061 1.00000
H36 H 0.27902 0.86274 0.16939 1.00000
H37 H 0.34482 0.50381 0.76208 1.00000
H38 H 0.65518 0.00381 0.73792 1.00000
H39 H 0.65518 0.49619 0.23792 1.00000
H40 H 0.34482 0.99619 0.26208 1.00000
H41 H 0.21644 0.30658 0.82662 1.00000
H42 H 0.78356 0.80658 0.67338 1.00000
H43 H 0.78356 0.69342 0.17338 1.00000
H44 H 0.21644 0.19342 0.32662 1.00000
H45 H 0.05080 0.29891 0.79405 1.00000
H46 H 0.94920 0.79891 0.70595 1.00000
H47 H 0.94920 0.70109 0.20595 1.00000
H48 H 0.05080 0.20109 0.29405 1.00000
C1 C 0.28125 0.58312 0.40162 1.00000
C2 C 0.71875 0.08312 0.09838 1.00000
C3 C 0.71875 0.41688 0.59838 1.00000
C4 C 0.28125 0.91688 0.90162 1.00000
C5 C 0.16511 0.13837 0.54011 1.00000
C6 C 0.83489 0.63837 0.95989 1.00000
C7 C 0.83489 0.86163 0.45989 1.00000
C8 C 0.16511 0.36163 0.04011 1.00000
C9 C 0.14650 0.48489 0.72721 1.00000
C10 C 0.85350 0.98489 0.77279 1.00000
C11 C 0.85350 0.51511 0.27279 1.00000
C12 C 0.14650 0.01511 0.22721 1.00000
Br1 Br 0.52566 0.36579 0.85642 1.00000
Br2 Br 0.47434 0.86579 0.64358 1.00000
Br3 Br 0.47434 0.63421 0.14358 1.00000
Br4 Br 0.52566 0.13421 0.35642 1.00000
N1 N 0.40166 0.64772 0.41216 1.00000
N2 N 0.59834 0.14772 0.08784 1.00000
N3 N 0.59834 0.35228 0.58784 1.00000
N4 N 0.40166 0.85228 0.91216 1.00000
N5 N 0.23514 0.53033 0.31018 1.00000
N6 N 0.76486 0.03033 0.18982 1.00000
N7 N 0.76486 0.46967 0.68982 1.00000
N8 N 0.23514 0.96967 0.81018 1.00000
N9 N 0.28090 0.21455 0.55690 1.00000
N10 N 0.71910 0.71455 0.94310 1.00000
N11 N 0.71910 0.78545 0.44310 1.00000
N12 N 0.28090 0.28545 0.05690 1.00000
N13 N 0.16265 0.97296 0.55013 1.00000
N14 N 0.83735 0.47296 0.94987 1.00000
N15 N 0.83735 0.02704 0.44987 1.00000
N16 N 0.16265 0.52704 0.05013 1.00000
N17 N 0.26475 0.55082 0.72183 1.00000
N18 N 0.73525 0.05082 0.77817 1.00000
N19 N 0.73525 0.44918 0.27817 1.00000
N20 N 0.26475 0.94918 0.22183 1.00000
N21 N 0.13591 0.36023 0.79250 1.00000
N22 N 0.86409 0.86023 0.70750 1.00000
N23 N 0.86409 0.63977 0.20750 1.00000
N24 N 0.13591 0.13977 0.29250 1.00000
O1 O 0.21529 0.56725 0.47675 1.00000
O2 O 0.78471 0.06725 0.02325 1.00000
O3 O 0.78471 0.43275 0.52325 1.00000
O4 O 0.21529 0.93275 0.97675 1.00000
O5 O 0.06199 0.22095 0.51742 1.00000
O6 O 0.93801 0.72095 0.98258 1.00000
O7 O 0.93801 0.77905 0.48258 1.00000
O8 O 0.06199 0.27905 0.01742 1.00000
O9 O 0.04726 0.53940 0.67405 1.00000
O10 O 0.95274 0.03940 0.82595 1.00000
O11 O 0.95274 0.46060 0.32595 1.00000
O12 O 0.04726 0.96060 0.17405 1.00000
