Ba(CO2)2

Alexandria ALEX

Alex-ID: agm005240478 · 空间群: P2_12_12_1 (#19)

Alexandria Database API

基础信息

化学式

Ba(CO2)2

Alex-ID

agm005240478

元素数

位点数

空间群

P2_12_12_1 (#19)

晶系

orthorhombic

体积

467.93

Å³

晶胞参数 a

5.8368

晶胞参数 b

9.5751

晶胞参数 c

8.3727

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

Ba(CO2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.4383

eV/atom

形成能

-1.8573

eV/atom

校正后总能量

-212.8173

原始总能量

-201.5806

电子结构

间接带隙

2.4464

直接带隙

2.4506

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_2436_spg19

分解产物

BaCO3 CO2 C

计算时间

2023-05-11 06:11:08.433556

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: agm005240478).

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 agm005240478
data_agm005240478
_cell_length_a     5.83678
_cell_length_b     9.57507
_cell_length_c     8.37268
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       467.92856
_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
  Ba1 Ba 0.51778 0.89646 0.57904 1.00000
  Ba2 Ba 0.01778 0.60354 0.42096 1.00000
  Ba3 Ba 0.48222 0.39646 0.92096 1.00000
  Ba4 Ba 0.98222 0.10354 0.07904 1.00000
  C1 C 0.08538 0.72517 0.85954 1.00000
  C2 C 0.58538 0.77483 0.14046 1.00000
  C3 C 0.91462 0.22517 0.64046 1.00000
  C4 C 0.41462 0.27483 0.35954 1.00000
  C5 C 0.59630 0.59737 0.59528 1.00000
  C6 C 0.09630 0.90263 0.40472 1.00000
  C7 C 0.40370 0.09737 0.90472 1.00000
  C8 C 0.90370 0.40263 0.09528 1.00000
  O1 O 0.97029 0.77049 0.75677 1.00000
  O2 O 0.47029 0.72951 0.24323 1.00000
  O3 O 0.02971 0.27049 0.74323 1.00000
  O4 O 0.52971 0.22951 0.25677 1.00000
  O5 O 0.19374 0.67798 0.96486 1.00000
  O6 O 0.69374 0.82202 0.03514 1.00000
  O7 O 0.80626 0.17798 0.53514 1.00000
  O8 O 0.30626 0.32202 0.46486 1.00000
  O9 O 0.70950 0.48555 0.63458 1.00000
  O10 O 0.20950 0.01445 0.36542 1.00000
  O11 O 0.29050 0.98555 0.86542 1.00000
  O12 O 0.79050 0.51445 0.13458 1.00000
  O13 O 0.38527 0.60985 0.64877 1.00000
  O14 O 0.88527 0.89015 0.35123 1.00000
  O15 O 0.61473 0.10985 0.85123 1.00000
  O16 O 0.11473 0.39015 0.14877 1.00000

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