Ca2Os3O10

Alexandria ALEX

Alex-ID: agm005572575 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ca2Os3O10

Alex-ID

agm005572575

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

359.52

Å³

晶胞参数 a

5.6661

晶胞参数 b

7.4967

晶胞参数 c

9.6274

α 角

112.01

β 角

107.11

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ca2Os3O10

4.00 · 13.3%

6.00 · 20.0%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0787

eV/atom

形成能

-1.9702

eV/atom

校正后总能量

-233.6554

原始总能量

-219.6096

电子结构

间接带隙

0.0000

直接带隙

0.0024

费米能级态密度

13.8860

总磁矩

1.9592

μB

其他信息

原型 ID

A2B3C10_26_spg12

分解产物

Ca4Os6O19 Ca2Os2O7 OsO4

计算时间

2023-06-03 21:41:40.876267

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: agm005572575).

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

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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 agm005572575
data_agm005572575
_cell_length_a     5.66609
_cell_length_b     7.49671
_cell_length_c     9.62745
_cell_angle_alpha  112.01450
_cell_angle_beta   107.11364
_cell_angle_gamma  90.00000
_cell_volume       359.52374
_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 0.69961 0.32287 0.39921 1.00000
  Ca2 Ca 0.30039 0.67713 0.60079 1.00000
  Ca3 Ca 0.60012 0.71186 0.20023 1.00000
  Ca4 Ca 0.39988 0.28814 0.79977 1.00000
  Os1 Os 0.91696 0.51980 0.83392 1.00000
  Os2 Os 0.08304 0.48020 0.16608 1.00000
  Os3 Os 0.81649 0.97012 0.63298 1.00000
  Os4 Os 0.18351 0.02988 0.36702 1.00000
  Os5 Os 0.72090 0.00000 0.00000 1.00000
  Os6 Os 0.27910 1.00000 1.00000 1.00000
  O1 O 0.62310 0.96781 0.77429 1.00000
  O2 O 0.15119 0.96781 0.77429 1.00000
  O3 O 0.37690 0.03219 0.22571 1.00000
  O4 O 0.84881 0.03219 0.22571 1.00000
  O5 O 0.60403 0.52572 0.71071 1.00000
  O6 O 0.10668 0.52572 0.71071 1.00000
  O7 O 0.39597 0.47428 0.28929 1.00000
  O8 O 0.89332 0.47428 0.28929 1.00000
  O9 O 0.97571 0.81454 0.95142 1.00000
  O10 O 0.02429 0.18546 0.04858 1.00000
  O11 O 0.87050 0.24857 0.74100 1.00000
  O12 O 0.12950 0.75143 0.25900 1.00000
  O13 O 0.76808 0.70645 0.53616 1.00000
  O14 O 0.23192 0.29355 0.46384 1.00000
  O15 O 0.47890 0.78313 0.95779 1.00000
  O16 O 0.52110 0.21687 0.04221 1.00000
  O17 O 0.77806 0.50000 0.00000 1.00000
  O18 O 0.22194 0.50000 1.00000 1.00000
  O19 O 0.50000 0.00000 0.50000 1.00000
  O20 O 0.00000 0.00000 0.50000 1.00000

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