Er15Si9C
Alexandria ALEXAlex-ID: agm005223048 · 空间群: P6_3mc (#186)
基础信息
化学式
Er15Si9C
Alex-ID
agm005223048
元素数
3
位点数
50
空间群
P6_3mc (#186)
晶系
hexagonal
体积
1,147.18
ų
晶胞参数 a
14.4501
Å
晶胞参数 b
14.4501
Å
晶胞参数 c
6.3439
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
组成
元素组成（原子分数）
组成信息
化学式
Er15Si9C
Er
30.00 · 60.0%
Si
18.00 · 36.0%
C
2.00 · 4.0%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-0.7089
eV/atom
校正后总能量
-288.3948
eV
原始总能量
-288.3948
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
26.4045
总磁矩
-0.0001
μB
其他信息
原型 ID
AB9C15_0_spg186
分解产物
Er15Si9C
计算时间
2022-12-16 04:45:38.230726
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: agm005223048).
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 agm005223048
data_agm005223048
_cell_length_a 14.45015
_cell_length_b 14.45015
_cell_length_c 6.34390
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 1147.17990
_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
Er1 Er 0.98529 0.32551 0.49631 1.00000
Er2 Er 0.67449 0.65979 0.49631 1.00000
Er3 Er 0.34021 0.01471 0.49631 1.00000
Er4 Er 0.67449 0.01471 0.49631 1.00000
Er5 Er 0.34021 0.32551 0.49631 1.00000
Er6 Er 0.98529 0.65979 0.49631 1.00000
Er7 Er 0.01471 0.67449 0.99631 1.00000
Er8 Er 0.32551 0.34021 0.99631 1.00000
Er9 Er 0.65979 0.98529 0.99631 1.00000
Er10 Er 0.32551 0.98529 0.99631 1.00000
Er11 Er 0.65979 0.67449 0.99631 1.00000
Er12 Er 0.01471 0.34021 0.99631 1.00000
Er13 Er 0.58742 0.41258 0.22169 1.00000
Er14 Er 0.58742 0.17484 0.22169 1.00000
Er15 Er 0.82516 0.41258 0.22169 1.00000
Er16 Er 0.41258 0.58742 0.72169 1.00000
Er17 Er 0.41258 0.82516 0.72169 1.00000
Er18 Er 0.17484 0.58742 0.72169 1.00000
Er19 Er 0.74544 0.25456 0.77810 1.00000
Er20 Er 0.74544 0.49088 0.77810 1.00000
Er21 Er 0.50912 0.25456 0.77810 1.00000
Er22 Er 0.25456 0.74544 0.27810 1.00000
Er23 Er 0.25456 0.50912 0.27810 1.00000
Er24 Er 0.49088 0.74544 0.27810 1.00000
Er25 Er 0.91970 0.08030 0.23424 1.00000
Er26 Er 0.91970 0.83939 0.23424 1.00000
Er27 Er 0.16061 0.08030 0.23424 1.00000
Er28 Er 0.08030 0.91970 0.73424 1.00000
Er29 Er 0.08030 0.16061 0.73424 1.00000
Er30 Er 0.83939 0.91970 0.73424 1.00000
Si1 Si 0.86770 0.13230 0.76818 1.00000
Si2 Si 0.86770 0.73541 0.76818 1.00000
Si3 Si 0.26459 0.13230 0.76818 1.00000
Si4 Si 0.13230 0.86770 0.26818 1.00000
Si5 Si 0.13230 0.26459 0.26818 1.00000
Si6 Si 0.73541 0.86770 0.26818 1.00000
Si7 Si 0.53330 0.46670 0.75965 1.00000
Si8 Si 0.53330 0.06660 0.75965 1.00000
Si9 Si 0.93340 0.46670 0.75965 1.00000
Si10 Si 0.46670 0.53330 0.25965 1.00000
Si11 Si 0.46670 0.93340 0.25965 1.00000
Si12 Si 0.06660 0.53330 0.25965 1.00000
Si13 Si 0.80106 0.19894 0.21253 1.00000
Si14 Si 0.80106 0.60212 0.21253 1.00000
Si15 Si 0.39788 0.19894 0.21253 1.00000
Si16 Si 0.19894 0.80106 0.71253 1.00000
Si17 Si 0.19894 0.39788 0.71253 1.00000
Si18 Si 0.60212 0.80106 0.71253 1.00000
C1 C 0.66667 0.33333 0.99994 1.00000
C2 C 0.33333 0.66667 0.49994 1.00000
