Ti18As9C2
Alexandria ALEXAlex-ID: agm007992677 · 空间群: Pmma (#51)
基础信息
化学式
Ti18As9C2
Alex-ID
agm007992677
元素数
3
位点数
58
空间群
Pmma (#51)
晶系
orthorhombic
体积
893.72
ų
晶胞参数 a
3.4176
Å
晶胞参数 b
14.1901
Å
晶胞参数 c
18.4286
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
Ti18As9C2
Ti
36.00 · 62.1%
As
18.00 · 31.0%
C
4.00 · 6.9%
能量与稳定性
凸包上方能量
0.0110
eV/atom
形成能
-0.8951
eV/atom
校正后总能量
-456.7192
eV
原始总能量
-456.7192
eV
电子结构
间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
41.5921
总磁矩
0.0000
μB
其他信息
原型 ID
A2B9C18_0_spg51
分解产物
Ti3AsC Ti12As7
计算时间
2025-02-07 00:46:49
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: agm007992677).
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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007992677
data_agm007992677
_cell_length_a 3.41765
_cell_length_b 14.19009
_cell_length_c 18.42856
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 893.72495
_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
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
Ti2 Ti 0.00000 0.00000 0.00000 1.00000
Ti3 Ti 0.50000 0.50000 0.50000 1.00000
Ti4 Ti 0.50000 0.50000 0.00000 1.00000
Ti5 Ti 0.50000 0.55555 0.75000 1.00000
Ti6 Ti 0.50000 0.44445 0.25000 1.00000
Ti7 Ti 0.00000 0.39175 0.75000 1.00000
Ti8 Ti 0.00000 0.60825 0.25000 1.00000
Ti9 Ti 0.00000 0.09779 0.75000 1.00000
Ti10 Ti 0.00000 0.90221 0.25000 1.00000
Ti11 Ti 0.00000 0.89894 0.75000 1.00000
Ti12 Ti 0.00000 0.10106 0.25000 1.00000
Ti13 Ti 0.50000 0.00794 0.63705 1.00000
Ti14 Ti 0.50000 0.99206 0.36295 1.00000
Ti15 Ti 0.50000 0.00794 0.86295 1.00000
Ti16 Ti 0.50000 0.99206 0.13705 1.00000
Ti17 Ti 0.50000 0.16278 0.49715 1.00000
Ti18 Ti 0.50000 0.83722 0.50285 1.00000
Ti19 Ti 0.50000 0.16278 0.00285 1.00000
Ti20 Ti 0.50000 0.83722 0.99715 1.00000
Ti21 Ti 0.50000 0.76105 0.66286 1.00000
Ti22 Ti 0.50000 0.23895 0.33714 1.00000
Ti23 Ti 0.50000 0.76105 0.83714 1.00000
Ti24 Ti 0.50000 0.23895 0.16286 1.00000
Ti25 Ti 0.50000 0.24495 0.67493 1.00000
Ti26 Ti 0.50000 0.75505 0.32507 1.00000
Ti27 Ti 0.50000 0.24495 0.82507 1.00000
Ti28 Ti 0.50000 0.75505 0.17493 1.00000
Ti29 Ti 0.00000 0.33877 0.56080 1.00000
Ti30 Ti 0.00000 0.66123 0.43920 1.00000
Ti31 Ti 0.00000 0.33877 0.93920 1.00000
Ti32 Ti 0.00000 0.66123 0.06080 1.00000
Ti33 Ti 0.00000 0.57116 0.62431 1.00000
Ti34 Ti 0.00000 0.42884 0.37569 1.00000
Ti35 Ti 0.00000 0.57116 0.87569 1.00000
Ti36 Ti 0.00000 0.42884 0.12431 1.00000
As1 As 0.50000 0.43092 0.64227 1.00000
As2 As 0.50000 0.56908 0.35773 1.00000
As3 As 0.50000 0.43092 0.85773 1.00000
As4 As 0.50000 0.56908 0.14227 1.00000
As5 As 0.50000 0.66855 0.54632 1.00000
As6 As 0.50000 0.33145 0.45368 1.00000
As7 As 0.50000 0.66855 0.95368 1.00000
As8 As 0.50000 0.33145 0.04632 1.00000
As9 As 0.00000 0.14099 0.60102 1.00000
As10 As 0.00000 0.85901 0.39898 1.00000
As11 As 0.00000 0.14099 0.89898 1.00000
As12 As 0.00000 0.85901 0.10102 1.00000
As13 As 0.00000 0.87624 0.60635 1.00000
As14 As 0.00000 0.12376 0.39365 1.00000
As15 As 0.00000 0.87624 0.89365 1.00000
As16 As 0.00000 0.12376 0.10635 1.00000
As17 As 0.00000 0.68582 0.75000 1.00000
As18 As 0.00000 0.31418 0.25000 1.00000
C1 C 0.50000 0.99964 0.75000 1.00000
C2 C 0.50000 0.00036 0.25000 1.00000
C3 C 0.00000 0.24401 0.75000 1.00000
C4 C 0.00000 0.75599 0.25000 1.00000
