RbCoP3HO10

Alexandria ALEX

Alex-ID: agm006334046 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

RbCoP3HO10

Alex-ID

agm006334046

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

450.32

Å³

晶胞参数 a

7.4474

晶胞参数 b

7.4506

晶胞参数 c

9.2649

α 角

72.50

β 角

72.46

γ 角

70.43

组成

元素组成（原子分数）

组成信息

化学式

RbCoP3HO10

2.00 · 6.3%

6.00 · 18.8%

2.00 · 6.3%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.3660

eV/atom

校正后总能量

-229.9977

原始总能量

-212.2038

电子结构

间接带隙

1.1539

直接带隙

1.1539

费米能级态密度

-0.0189

总磁矩

8.0487

μB

其他信息

原型 ID

ABCD3E10_3_spg15

分解产物

RbCoP3HO10

计算时间

2025-02-05 11:43:36

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: agm006334046).

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 agm006334046
data_agm006334046
_cell_length_a     7.44743
_cell_length_b     7.45061
_cell_length_c     9.26485
_cell_angle_alpha  72.50334
_cell_angle_beta   72.46493
_cell_angle_gamma  70.42901
_cell_volume       450.32125
_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
  Rb1 Rb 0.44578 0.55560 0.75006 1.00000
  Rb2 Rb 0.55422 0.44440 0.24994 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  P1 P 0.85726 0.72601 0.79424 1.00000
  P2 P 0.14274 0.27399 0.20576 1.00000
  P3 P 0.72503 0.85577 0.29447 1.00000
  P4 P 0.27497 0.14423 0.70553 1.00000
  P5 P 0.12558 0.87372 0.24915 1.00000
  P6 P 0.87442 0.12628 0.75085 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  O1 O 0.90593 0.93217 0.69527 1.00000
  O2 O 0.09407 0.06783 0.30473 1.00000
  O3 O 0.62081 0.02189 0.38094 1.00000
  O4 O 0.37919 0.97811 0.61906 1.00000
  O5 O 0.65231 0.76733 0.89840 1.00000
  O6 O 0.34769 0.23267 0.10160 1.00000
  O7 O 0.93138 0.90359 0.19428 1.00000
  O8 O 0.06862 0.09641 0.80572 1.00000
  O9 O 0.86196 0.62562 0.67116 1.00000
  O10 O 0.13804 0.37438 0.32884 1.00000
  O11 O 0.62339 0.86012 0.17232 1.00000
  O12 O 0.37661 0.13988 0.82768 1.00000
  O13 O 0.76639 0.65133 0.39904 1.00000
  O14 O 0.23361 0.34867 0.60096 1.00000
  O15 O 0.29067 0.85440 0.10708 1.00000
  O16 O 0.70933 0.14560 0.89292 1.00000
  O17 O 0.02285 0.62068 0.88108 1.00000
  O18 O 0.97715 0.37932 0.11892 1.00000
  O19 O 0.85349 0.29176 0.60940 1.00000
  O20 O 0.14651 0.70824 0.39060 1.00000

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