Zr4B3C20
Alexandria ALEXAlex-ID: agm070631968 · 空间群: P1 (#1)
基础信息
化学式
Zr4B3C20
Alex-ID
agm070631968
元素数
3
位点数
54
空间群
P1 (#1)
晶系
triclinic
体积
496.34
ų
晶胞参数 a
7.3693
Å
晶胞参数 b
7.4188
Å
晶胞参数 c
9.3989
Å
α 角
104.89
°
β 角
91.82
°
γ 角
89.64
°
组成
元素组成（原子分数）
组成信息
化学式
Zr4B3C20
Zr
8.00 · 14.8%
B
6.00 · 11.1%
C
40.00 · 74.1%
能量与稳定性
凸包上方能量
0.7008
eV/atom
形成能
0.3860
eV/atom
校正后总能量
-456.5596
eV
原始总能量
-456.5596
eV
电子结构
间接带隙
0.0505
eV
直接带隙
0.0505
eV
费米能级态密度
8.9908
总磁矩
0.0000
μB
其他信息
原型 ID
A3B4C20_4_spg1
分解产物
ZrB2 C ZrC
计算时间
2024-07-11 21:20:00.181767
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: agm070631968).
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 agm070631968
data_agm070631968
_cell_length_a 7.36928
_cell_length_b 7.41883
_cell_length_c 9.39889
_cell_angle_alpha 104.89217
_cell_angle_beta 91.82299
_cell_angle_gamma 89.63907
_cell_volume 496.33815
_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
Zr1 Zr 0.72682 0.14780 0.10418 1.00000
Zr2 Zr 0.23618 0.65278 0.68920 1.00000
Zr3 Zr 0.72903 0.59178 0.41544 1.00000
Zr4 Zr 0.60444 0.62977 0.89481 1.00000
Zr5 Zr 0.18732 0.42772 0.13224 1.00000
Zr6 Zr 0.13733 0.84809 0.15334 1.00000
Zr7 Zr 0.40425 0.23355 0.61824 1.00000
Zr8 Zr 0.95693 0.94157 0.60223 1.00000
B1 B 0.68332 0.41907 0.67151 1.00000
B2 B 0.61710 0.86838 0.66165 1.00000
B3 B 0.49969 0.57479 0.15649 1.00000
B4 B 0.87910 0.59653 0.07705 1.00000
B5 B 0.22036 0.07133 0.38934 1.00000
B6 B 0.18081 0.08517 0.88125 1.00000
C1 C 0.42673 0.02167 0.36427 1.00000
C2 C 0.96630 0.12322 0.86173 1.00000
C3 C 0.00601 0.02206 0.37405 1.00000
C4 C 0.39130 0.12731 0.89642 1.00000
C5 C 0.71762 0.24874 0.34678 1.00000
C6 C 0.66983 0.90872 0.83639 1.00000
C7 C 0.66721 0.30522 0.78612 1.00000
C8 C 0.66587 0.94471 0.52876 1.00000
C9 C 0.60147 0.39944 0.04459 1.00000
C10 C 0.80331 0.74602 0.21727 1.00000
C11 C 0.61783 0.75467 0.24365 1.00000
C12 C 0.80829 0.39053 0.02500 1.00000
C13 C 0.21092 0.75310 0.47200 1.00000
C14 C 0.18259 0.39958 0.77757 1.00000
C15 C 0.21943 0.26724 0.36202 1.00000
C16 C 0.17843 0.88768 0.90866 1.00000
C17 C 0.99244 0.50344 0.31862 1.00000
C18 C 0.34822 0.63238 0.01845 1.00000
C19 C 0.95057 0.63794 0.93759 1.00000
C20 C 0.42183 0.52338 0.30959 1.00000
C21 C 0.92353 0.65417 0.62652 1.00000
C22 C 0.51342 0.52066 0.63873 1.00000
C23 C 0.49781 0.69250 0.58982 1.00000
C24 C 0.87725 0.50701 0.68181 1.00000
C25 C 0.52750 0.18915 0.34365 1.00000
C26 C 0.86732 0.96014 0.88240 1.00000
C27 C 0.94094 0.82837 0.33489 1.00000
C28 C 0.49487 0.30956 0.89901 1.00000
C29 C 0.49848 0.97496 0.93534 1.00000
C30 C 0.90339 0.18466 0.34640 1.00000
C31 C 0.85798 0.30209 0.86270 1.00000
C32 C 0.54001 0.86448 0.39166 1.00000
C33 C 0.08385 0.68541 0.34738 1.00000
C34 C 0.32456 0.45206 0.89448 1.00000
C35 C 0.39249 0.33497 0.33536 1.00000
C36 C 0.99550 0.82422 0.92126 1.00000
C37 C 0.35252 0.81732 0.94975 1.00000
C38 C 0.04036 0.32943 0.34052 1.00000
C39 C 0.98501 0.45446 0.81259 1.00000
C40 C 0.40105 0.70134 0.44212 1.00000
