KBaC20
Alexandria ALEXAlex-ID: agm006222802 · 空间群: Imm2 (#44)
基础信息
化学式
KBaC20
Alex-ID
agm006222802
元素数
3
位点数
66
空间群
Imm2 (#44)
晶系
orthorhombic
体积
734.26
ų
晶胞参数 a
9.8447
Å
晶胞参数 b
9.8447
Å
晶胞参数 c
9.8447
Å
α 角
110.62
°
β 角
109.04
°
γ 角
108.75
°
组成
元素组成（原子分数）
组成信息
化学式
KBaC20
K
3.00 · 4.5%
Ba
3.00 · 4.5%
C
60.00 · 90.9%
能量与稳定性
凸包上方能量
0.2356
eV/atom
形成能
0.1951
eV/atom
校正后总能量
-549.6321
eV
原始总能量
-549.6322
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.1282
总磁矩
0.0000
μB
其他信息
原型 ID
ABC20_0_spg44
分解产物
BaC6 C KC8
计算时间
2024-04-11 03:13:01.231587
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: agm006222802).
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
加载 3D 结构...
样式: Ball & Stick
|
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006222802
data_agm006222802
_cell_length_a 9.84471
_cell_length_b 9.84471
_cell_length_c 9.84471
_cell_angle_alpha 110.62473
_cell_angle_beta 109.04415
_cell_angle_gamma 108.75110
_cell_volume 734.26227
_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
K1 K 0.22526 0.72526 0.50000 1.00000
K2 K 0.48892 0.77625 0.28734 1.00000
K3 K 0.48892 0.20158 0.71266 1.00000
Ba1 Ba 0.71669 0.50221 0.21448 1.00000
Ba2 Ba 0.28774 0.50221 0.78552 1.00000
Ba3 Ba 0.77424 0.27424 0.50000 1.00000
C1 C 0.63213 0.93750 0.69463 1.00000
C2 C 0.24287 0.93750 0.30537 1.00000
C3 C 0.36886 0.06264 0.30622 1.00000
C4 C 0.75643 0.06264 0.69378 1.00000
C5 C 0.30660 0.24222 0.93563 1.00000
C6 C 0.69327 0.62876 0.93549 1.00000
C7 C 0.69327 0.75777 0.06451 1.00000
C8 C 0.30660 0.37097 0.06437 1.00000
C9 C 0.06347 0.31438 0.37705 1.00000
C10 C 0.06347 0.68642 0.74909 1.00000
C11 C 0.93733 0.68642 0.62295 1.00000
C12 C 0.93733 0.31438 0.25091 1.00000
C13 C 0.70956 0.72913 0.56414 1.00000
C14 C 0.16499 0.14542 0.43586 1.00000
C15 C 0.29070 0.85479 0.01960 1.00000
C16 C 0.83520 0.27110 0.98040 1.00000
C17 C 0.43086 0.16247 0.13934 1.00000
C18 C 0.57027 0.70901 0.73221 1.00000
C19 C 0.97680 0.83807 0.26779 1.00000
C20 C 0.02312 0.29151 0.86066 1.00000
C21 C 0.86005 0.02940 0.29531 1.00000
C22 C 0.26612 0.97097 0.83070 1.00000
C23 C 0.73409 0.56474 0.70469 1.00000
C24 C 0.14027 0.43542 0.16930 1.00000
C25 C 0.29070 0.27110 0.43591 1.00000
C26 C 0.83520 0.85479 0.56409 1.00000
C27 C 0.70956 0.14542 0.98043 1.00000
C28 C 0.16499 0.72913 0.01957 1.00000
C29 C 0.57027 0.83807 0.86126 1.00000
C30 C 0.43086 0.29151 0.26839 1.00000
C31 C 0.02312 0.16247 0.73161 1.00000
C32 C 0.97680 0.70901 0.13874 1.00000
C33 C 0.14027 0.97097 0.70484 1.00000
C34 C 0.73409 0.02940 0.16934 1.00000
C35 C 0.26612 0.43542 0.29516 1.00000
C36 C 0.86005 0.56474 0.83066 1.00000
C37 C 0.60721 0.76961 0.62796 1.00000
C38 C 0.14165 0.97925 0.37204 1.00000
C39 C 0.39429 0.02104 0.16316 1.00000
C40 C 0.85788 0.23113 0.83684 1.00000
C41 C 0.36962 0.13815 0.97385 1.00000
C42 C 0.63104 0.60489 0.76890 1.00000
C43 C 0.83599 0.86214 0.23110 1.00000
C44 C 0.16430 0.39577 0.02615 1.00000
C45 C 0.02422 0.17196 0.40084 1.00000
C46 C 0.22882 0.82894 0.85270 1.00000
C47 C 0.77112 0.62338 0.59916 1.00000
C48 C 0.97624 0.37611 0.14730 1.00000
C49 C 0.39429 0.23113 0.37325 1.00000
C50 C 0.85788 0.02104 0.62675 1.00000
C51 C 0.60721 0.97925 0.83759 1.00000
C52 C 0.14165 0.76961 0.16241 1.00000
C53 C 0.63104 0.86214 0.02616 1.00000
C54 C 0.36962 0.39577 0.23147 1.00000
C55 C 0.16430 0.13815 0.76853 1.00000
C56 C 0.83599 0.60489 0.97384 1.00000
C57 C 0.97624 0.82894 0.60012 1.00000
C58 C 0.77112 0.17196 0.14773 1.00000
C59 C 0.22882 0.37611 0.39988 1.00000
C60 C 0.02422 0.62338 0.85227 1.00000
