Ca4Si3B5(HO4)5

Alexandria ALEX

Alex-ID: agm005236785 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ca4Si3B5(HO4)5

Alex-ID

agm005236785

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

357.14

Å³

晶胞参数 a

4.8633

晶胞参数 b

7.6573

晶胞参数 c

9.5914

α 角

89.75

β 角

90.57

γ 角

90.68

组成

元素组成（原子分数）

组成信息

化学式

Ca4Si3B5(HO4)5

4.00 · 10.8%

3.00 · 8.1%

5.00 · 13.5%

20.00 · 54.1%

能量与稳定性

凸包上方能量

0.0080

eV/atom

形成能

-2.8522

eV/atom

校正后总能量

-278.5596

原始总能量

-264.5138

电子结构

间接带隙

5.5104

直接带隙

5.6090

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C5D5E20_0_spg1

分解产物

CaB3H3O7 SiO2 CaSiO3

计算时间

2024-10-05 02:46:43

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: agm005236785).

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 agm005236785
data_agm005236785
_cell_length_a     4.86333
_cell_length_b     7.65734
_cell_length_c     9.59141
_cell_angle_alpha  89.74756
_cell_angle_beta   90.57371
_cell_angle_gamma  90.68459
_cell_volume       357.13934
_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 0.99125 0.39358 0.83242 1.00000
  Ca2 Ca 0.00847 0.89031 0.66589 1.00000
  Ca3 Ca 0.01193 0.60418 0.16310 1.00000
  Ca4 Ca 0.98266 0.11733 0.33690 1.00000
  Si1 Si 0.53171 0.73623 0.91072 1.00000
  Si2 Si 0.52889 0.75745 0.41227 1.00000
  Si3 Si 0.46458 0.26405 0.08553 1.00000
  B1 B 0.55876 0.09925 0.83123 1.00000
  B2 B 0.42967 0.58058 0.65557 1.00000
  B3 B 0.42471 0.91148 0.15708 1.00000
  B4 B 0.56668 0.40381 0.34948 1.00000
  B5 B 0.48934 0.25545 0.59128 1.00000
  H1 H 0.19292 0.04009 0.92144 1.00000
  H2 H 0.79709 0.51471 0.57805 1.00000
  H3 H 0.79946 0.97509 0.07768 1.00000
  H4 H 0.19897 0.43628 0.43840 1.00000
  H5 H 0.45101 0.02879 0.50831 1.00000
  O1 O 0.66482 0.19770 0.95737 1.00000
  O2 O 0.32286 0.69769 0.54063 1.00000
  O3 O 0.32914 0.80223 0.03823 1.00000
  O4 O 0.67205 0.30786 0.47187 1.00000
  O5 O 0.30089 0.10831 0.53859 1.00000
  O6 O 0.76726 0.60617 0.95986 1.00000
  O7 O 0.74022 0.90850 0.46420 1.00000
  O8 O 0.24038 0.40278 0.03899 1.00000
  O9 O 0.66491 0.18523 0.70615 1.00000
  O10 O 0.32207 0.65577 0.78698 1.00000
  O11 O 0.31851 0.83189 0.28786 1.00000
  O12 O 0.67215 0.32489 0.21760 1.00000
  O13 O 0.31799 0.40274 0.63667 1.00000
  O14 O 0.67279 0.91742 0.84060 1.00000
  O15 O 0.68623 0.58578 0.35043 1.00000
  O16 O 0.29951 0.08570 0.14460 1.00000
  O17 O 0.24928 0.09042 0.83167 1.00000
  O18 O 0.73834 0.58555 0.65805 1.00000
  O19 O 0.73305 0.92133 0.16437 1.00000
  O20 O 0.25883 0.40706 0.34336 1.00000

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