Rb3Co4(PO3)12

Alexandria ALEX

Alex-ID: agm008690990 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Rb3Co4(PO3)12

Alex-ID

agm008690990

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

792.77

Å³

晶胞参数 a

9.5332

晶胞参数 b

9.5332

晶胞参数 c

12.4281

α 角

58.34

β 角

121.66

γ 角

117.08

组成

元素组成（原子分数）

组成信息

化学式

Rb3Co4(PO3)12

3.00 · 5.5%

4.00 · 7.3%

12.00 · 21.8%

36.00 · 65.5%

能量与稳定性

凸包上方能量

0.0012

eV/atom

形成能

-2.4824

eV/atom

校正后总能量

-411.3424

原始总能量

-378.5639

电子结构

间接带隙

0.0000

直接带隙

0.0186

费米能级态密度

13.8272

总磁矩

13.0000

μB

其他信息

原型 ID

A3B4C12D36_2_spg12

分解产物

RbCo2(PO3)6 RbCo(PO3)3

计算时间

2024-12-12 13:54:24.122405

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: agm008690990).

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 agm008690990
data_agm008690990
_cell_length_a     9.53321
_cell_length_b     9.53321
_cell_length_c     12.42815
_cell_angle_alpha  58.34295
_cell_angle_beta   121.65705
_cell_angle_gamma  117.08229
_cell_volume       792.77251
_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 0.00101 0.99899 0.50093 1.00000
  Rb2 Rb 0.21730 0.21467 0.99988 1.00000
  Rb3 Rb 0.78533 0.78270 0.99988 1.00000
  Co1 Co 0.20675 0.79325 0.41346 1.00000
  Co2 Co 0.79543 0.20457 0.58736 1.00000
  Co3 Co 0.75414 0.24586 0.07152 1.00000
  Co4 Co 0.24713 0.75287 0.92819 1.00000
  P1 P 0.41998 0.16109 0.80335 1.00000
  P2 P 0.16272 0.41817 0.19686 1.00000
  P3 P 0.58183 0.83728 0.19686 1.00000
  P4 P 0.83891 0.58002 0.80335 1.00000
  P5 P 0.19564 0.39507 0.63056 1.00000
  P6 P 0.39692 0.19340 0.36970 1.00000
  P7 P 0.80660 0.60308 0.36970 1.00000
  P8 P 0.60493 0.80436 0.63056 1.00000
  P9 P 0.32922 0.67078 0.73141 1.00000
  P10 P 0.67284 0.32716 0.26888 1.00000
  P11 P 0.76788 0.23212 0.82874 1.00000
  P12 P 0.23427 0.76573 0.17244 1.00000
  O1 O 0.35014 0.32499 0.67412 1.00000
  O2 O 0.32601 0.34732 0.32611 1.00000
  O3 O 0.65268 0.67399 0.32611 1.00000
  O4 O 0.67501 0.64986 0.67412 1.00000
  O5 O 0.28671 0.00167 0.78842 1.00000
  O6 O 0.00265 0.28538 0.21136 1.00000
  O7 O 0.71462 0.99735 0.21136 1.00000
  O8 O 0.99833 0.71329 0.78842 1.00000
  O9 O 0.56434 0.18067 0.76163 1.00000
  O10 O 0.18290 0.56204 0.23931 1.00000
  O11 O 0.43796 0.81710 0.23931 1.00000
  O12 O 0.81933 0.43566 0.76163 1.00000
  O13 O 0.49760 0.19114 0.93307 1.00000
  O14 O 0.19316 0.49585 0.06741 1.00000
  O15 O 0.50415 0.80684 0.06741 1.00000
  O16 O 0.80886 0.50240 0.93307 1.00000
  O17 O 0.05250 0.24284 0.65883 1.00000
  O18 O 0.24483 0.04999 0.34144 1.00000
  O19 O 0.95001 0.75517 0.34144 1.00000
  O20 O 0.75716 0.94750 0.65883 1.00000
  O21 O 0.17228 0.53333 0.49177 1.00000
  O22 O 0.53500 0.17026 0.50844 1.00000
  O23 O 0.82974 0.46500 0.50844 1.00000
  O24 O 0.46667 0.82772 0.49177 1.00000
  O25 O 0.26999 0.47497 0.74454 1.00000
  O26 O 0.47688 0.26802 0.25561 1.00000
  O27 O 0.73198 0.52312 0.25561 1.00000
  O28 O 0.52503 0.73001 0.74454 1.00000
  O29 O 0.33792 0.66208 0.85809 1.00000
  O30 O 0.66401 0.33599 0.14191 1.00000
  O31 O 0.22403 0.77597 0.59298 1.00000
  O32 O 0.77802 0.22198 0.40705 1.00000
  O33 O 0.83230 0.16770 0.77951 1.00000
  O34 O 0.17064 0.82936 0.22289 1.00000
  O35 O 0.82945 0.17055 0.98157 1.00000
  O36 O 0.17191 0.82809 0.01972 1.00000

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