CuB2P2(HO2)6

Alexandria ALEX

Alex-ID: agm005257564 · 空间群: Pbca (#61)

Alexandria Database API

基础信息

化学式

CuB2P2(HO2)6

Alex-ID

agm005257564

元素数

位点数

空间群

Pbca (#61)

晶系

orthorhombic

体积

922.57

Å³

晶胞参数 a

8.0293

晶胞参数 b

13.3183

晶胞参数 c

8.6273

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

CuB2P2(HO2)6

4.00 · 4.3%

8.00 · 8.7%

24.00 · 26.1%

48.00 · 52.2%

能量与稳定性

凸包上方能量

0.0143

eV/atom

形成能

-2.0488

eV/atom

校正后总能量

-617.5759

原始总能量

-583.8660

电子结构

间接带隙

1.0827

直接带隙

1.0839

费米能级态密度

-0.0786

总磁矩

3.9945

μB

其他信息

原型 ID

AB2C2D6E12_9_spg61

分解产物

Cu9P4(HO10)2 BPO4 B(HO)3 H2O

计算时间

2024-10-19 10:29:09

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: agm005257564).

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 agm005257564
data_agm005257564
_cell_length_a     8.02929
_cell_length_b     13.31834
_cell_length_c     8.62726
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       922.57145
_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
  Cu1 Cu 0.50000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Cu4 Cu 0.00000 0.50000 0.50000 1.00000
  B1 B 0.26846 0.82360 0.41551 1.00000
  B2 B 0.73154 0.32360 0.08449 1.00000
  B3 B 0.23154 0.17640 0.91551 1.00000
  B4 B 0.76846 0.67640 0.58449 1.00000
  B5 B 0.73154 0.17640 0.58449 1.00000
  B6 B 0.26846 0.67640 0.91551 1.00000
  B7 B 0.76846 0.82360 0.08449 1.00000
  B8 B 0.23154 0.32360 0.41551 1.00000
  P1 P 0.60431 0.79137 0.36882 1.00000
  P2 P 0.39569 0.29137 0.13118 1.00000
  P3 P 0.89569 0.20863 0.86882 1.00000
  P4 P 0.10431 0.70863 0.63118 1.00000
  P5 P 0.39569 0.20863 0.63118 1.00000
  P6 P 0.60431 0.70863 0.86882 1.00000
  P7 P 0.10431 0.79137 0.13118 1.00000
  P8 P 0.89569 0.29137 0.36882 1.00000
  H1 H 0.21461 0.97493 0.37609 1.00000
  H2 H 0.78539 0.47493 0.12391 1.00000
  H3 H 0.28539 0.02507 0.87609 1.00000
  H4 H 0.71461 0.52507 0.62391 1.00000
  H5 H 0.78539 0.02507 0.62391 1.00000
  H6 H 0.21461 0.52507 0.87609 1.00000
  H7 H 0.71461 0.97493 0.12391 1.00000
  H8 H 0.28539 0.47493 0.37609 1.00000
  H9 H 0.40578 0.88107 0.83846 1.00000
  H10 H 0.59422 0.38107 0.66154 1.00000
  H11 H 0.09422 0.11893 0.33846 1.00000
  H12 H 0.90578 0.61893 0.16154 1.00000
  H13 H 0.59422 0.11893 0.16154 1.00000
  H14 H 0.40578 0.61893 0.33846 1.00000
  H15 H 0.90578 0.88107 0.66154 1.00000
  H16 H 0.09422 0.38107 0.83846 1.00000
  H17 H 0.54489 0.96236 0.84816 1.00000
  H18 H 0.45511 0.46236 0.65184 1.00000
  H19 H 0.95511 0.03764 0.34816 1.00000
  H20 H 0.04489 0.53764 0.15184 1.00000
  H21 H 0.45511 0.03764 0.15184 1.00000
  H22 H 0.54489 0.53764 0.34816 1.00000
  H23 H 0.04489 0.96236 0.65184 1.00000
  H24 H 0.95511 0.46236 0.84816 1.00000
  O1 O 0.64643 0.88608 0.45855 1.00000
  O2 O 0.35357 0.38608 0.04145 1.00000
  O3 O 0.85357 0.11392 0.95855 1.00000
  O4 O 0.14643 0.61392 0.54145 1.00000
  O5 O 0.35357 0.11392 0.54145 1.00000
  O6 O 0.64643 0.61392 0.95855 1.00000
  O7 O 0.14643 0.88608 0.04145 1.00000
  O8 O 0.85357 0.38608 0.45855 1.00000
  O9 O 0.41660 0.76000 0.38405 1.00000
  O10 O 0.58340 0.26000 0.11595 1.00000
  O11 O 0.08340 0.24000 0.88405 1.00000
  O12 O 0.91660 0.74000 0.61595 1.00000
  O13 O 0.58340 0.24000 0.61595 1.00000
  O14 O 0.41660 0.74000 0.88405 1.00000
  O15 O 0.91660 0.76000 0.11595 1.00000
  O16 O 0.08340 0.26000 0.38405 1.00000
  O17 O 0.63133 0.79905 0.19091 1.00000
  O18 O 0.36867 0.29905 0.30909 1.00000
  O19 O 0.86867 0.20095 0.69091 1.00000
  O20 O 0.13133 0.70095 0.80909 1.00000
  O21 O 0.36867 0.20095 0.80909 1.00000
  O22 O 0.63133 0.70095 0.69091 1.00000
  O23 O 0.13133 0.79905 0.30909 1.00000
  O24 O 0.86867 0.29905 0.19091 1.00000
  O25 O 0.70848 0.69942 0.42423 1.00000
  O26 O 0.29152 0.19942 0.07577 1.00000
  O27 O 0.79152 0.30058 0.92423 1.00000
  O28 O 0.20848 0.80058 0.57577 1.00000
  O29 O 0.29152 0.30058 0.57577 1.00000
  O30 O 0.70848 0.80058 0.92423 1.00000
  O31 O 0.20848 0.69942 0.07577 1.00000
  O32 O 0.79152 0.19942 0.42423 1.00000
  O33 O 0.31107 0.92970 0.40448 1.00000
  O34 O 0.68893 0.42970 0.09552 1.00000
  O35 O 0.18893 0.07030 0.90448 1.00000
  O36 O 0.81107 0.57030 0.59552 1.00000
  O37 O 0.68893 0.07030 0.59552 1.00000
  O38 O 0.31107 0.57030 0.90448 1.00000
  O39 O 0.81107 0.92970 0.09552 1.00000
  O40 O 0.18893 0.42970 0.40448 1.00000
  O41 O 0.43137 0.95142 0.81182 1.00000
  O42 O 0.56863 0.45142 0.68818 1.00000
  O43 O 0.06863 0.04858 0.31182 1.00000
  O44 O 0.93137 0.54858 0.18818 1.00000
  O45 O 0.56863 0.04858 0.18818 1.00000
  O46 O 0.43137 0.54858 0.31182 1.00000
  O47 O 0.93137 0.95142 0.68818 1.00000
  O48 O 0.06863 0.45142 0.81182 1.00000

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