Ca3Si3(HO5)2

Alexandria ALEX

Alex-ID: agm005285282 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ca3Si3(HO5)2

Alex-ID

agm005285282

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

434.54

Å³

晶胞参数 a

6.8952

晶胞参数 b

7.0619

晶胞参数 c

9.5607

α 角

95.36

β 角

108.81

γ 角

95.74

组成

元素组成（原子分数）

组成信息

化学式

Ca3Si3(HO5)2

6.00 · 16.7%

4.00 · 11.1%

20.00 · 55.6%

能量与稳定性

凸包上方能量

0.0087

eV/atom

形成能

-3.0976

eV/atom

校正后总能量

-268.1864

原始总能量

-254.1406

电子结构

间接带隙

4.7898

直接带隙

4.9042

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C3D10_33_spg2

分解产物

CaSiO3 H2O

计算时间

2024-10-04 20:21:32

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: agm005285282).

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 agm005285282
data_agm005285282
_cell_length_a     6.89522
_cell_length_b     7.06190
_cell_length_c     9.56066
_cell_angle_alpha  95.36049
_cell_angle_beta   108.81282
_cell_angle_gamma  95.73523
_cell_volume       434.54430
_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 0.82256 0.71905 0.65575 1.00000
  Ca2 Ca 0.17744 0.28095 0.34425 1.00000
  Ca3 Ca 0.75362 0.90520 0.32012 1.00000
  Ca4 Ca 0.24638 0.09480 0.67988 1.00000
  Ca5 Ca 0.72722 0.16298 0.99370 1.00000
  Ca6 Ca 0.27278 0.83702 0.00630 1.00000
  Si1 Si 0.72821 0.70094 0.95139 1.00000
  Si2 Si 0.27179 0.29906 0.04861 1.00000
  Si3 Si 0.66885 0.37409 0.33945 1.00000
  Si4 Si 0.33115 0.62591 0.66055 1.00000
  Si5 Si 0.73199 0.19674 0.62557 1.00000
  Si6 Si 0.26801 0.80326 0.37443 1.00000
  H1 H 0.08890 0.46053 0.87444 1.00000
  H2 H 0.91110 0.53947 0.12556 1.00000
  H3 H 0.02701 0.39878 0.65208 1.00000
  H4 H 0.97299 0.60122 0.34792 1.00000
  O1 O 0.91967 0.80433 0.91151 1.00000
  O2 O 0.08033 0.19567 0.08849 1.00000
  O3 O 0.78565 0.50614 0.03412 1.00000
  O4 O 0.21435 0.49386 0.96588 1.00000
  O5 O 0.64037 0.84706 0.05066 1.00000
  O6 O 0.35963 0.15294 0.94934 1.00000
  O7 O 0.55672 0.61151 0.78618 1.00000
  O8 O 0.44328 0.38849 0.21382 1.00000
  O9 O 0.80030 0.23042 0.27604 1.00000
  O10 O 0.19970 0.76958 0.72396 1.00000
  O11 O 0.79101 0.59108 0.40551 1.00000
  O12 O 0.20899 0.40892 0.59449 1.00000
  O13 O 0.58690 0.27702 0.46927 1.00000
  O14 O 0.41310 0.72298 0.53073 1.00000
  O15 O 0.91521 0.39066 0.70417 1.00000
  O16 O 0.08479 0.60934 0.29583 1.00000
  O17 O 0.60141 0.14765 0.73232 1.00000
  O18 O 0.39859 0.85235 0.26768 1.00000
  O19 O 0.85093 0.02392 0.58160 1.00000
  O20 O 0.14907 0.97608 0.41840 1.00000

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