CaNiBP2HO9

Alexandria ALEX

Alex-ID: agm006348971 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CaNiBP2HO9

Alex-ID

agm006348971

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

320.36

Å³

晶胞参数 a

5.0937

晶胞参数 b

7.7137

晶胞参数 c

8.3256

α 角

89.92

β 角

101.43

γ 角

92.35

组成

元素组成（原子分数）

组成信息

化学式

CaNiBP2HO9

2.00 · 6.7%

4.00 · 13.3%

2.00 · 6.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0106

eV/atom

形成能

-2.5651

eV/atom

校正后总能量

-223.2466

原始总能量

-206.2773

电子结构

间接带隙

4.3367

直接带隙

4.3682

费米能级态密度

0.0000

总磁矩

3.9584

μB

其他信息

原型 ID

ABCDE2F9_3_spg2

分解产物

B(HO)3 CaNiP2O7 CaB8H4O15 CaNi3(P2O7)2 BPO4

计算时间

2025-02-07 06:19:14

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: agm006348971).

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 agm006348971
data_agm006348971
_cell_length_a     5.09373
_cell_length_b     7.71366
_cell_length_c     8.32562
_cell_angle_alpha  89.91977
_cell_angle_beta   101.42987
_cell_angle_gamma  92.35412
_cell_volume       320.35870
_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 0.28289 0.31375 0.09121 1.00000
  Ca2 Ca 0.71711 0.68625 0.90879 1.00000
  Ni1 Ni 0.26612 0.79191 0.18676 1.00000
  Ni2 Ni 0.73388 0.20809 0.81324 1.00000
  B1 B 0.87102 0.24499 0.46189 1.00000
  B2 B 0.12898 0.75501 0.53811 1.00000
  P1 P 0.77131 0.06100 0.17906 1.00000
  P2 P 0.22869 0.93900 0.82094 1.00000
  P3 P 0.19397 0.44425 0.70784 1.00000
  P4 P 0.80603 0.55575 0.29216 1.00000
  H1 H 0.73123 0.03934 0.56876 1.00000
  H2 H 0.26877 0.96066 0.43124 1.00000
  O1 O 0.44444 0.39175 0.83208 1.00000
  O2 O 0.55556 0.60825 0.16792 1.00000
  O3 O 0.04941 0.88445 0.64795 1.00000
  O4 O 0.95059 0.11555 0.35205 1.00000
  O5 O 0.79650 0.21927 0.06599 1.00000
  O6 O 0.20350 0.78073 0.93401 1.00000
  O7 O 0.29982 0.83587 0.43467 1.00000
  O8 O 0.70018 0.16413 0.56533 1.00000
  O9 O 0.04376 0.54544 0.20363 1.00000
  O10 O 0.95624 0.45456 0.79637 1.00000
  O11 O 0.12660 0.32044 0.55701 1.00000
  O12 O 0.87340 0.67956 0.44299 1.00000
  O13 O 0.47308 0.03493 0.18989 1.00000
  O14 O 0.52692 0.96507 0.81011 1.00000
  O15 O 0.28890 0.62216 0.64072 1.00000
  O16 O 0.71110 0.37784 0.35928 1.00000
  O17 O 0.10945 0.10391 0.87053 1.00000
  O18 O 0.89055 0.89609 0.12947 1.00000

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