Ba2W(CO2)4

Alexandria ALEX

Alex-ID: agm005222830 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba2W(CO2)4

Alex-ID

agm005222830

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

471.76

Å³

晶胞参数 a

6.0450

晶胞参数 b

8.8101

晶胞参数 c

9.9478

α 角

63.89

β 角

83.96

γ 角

83.51

组成

元素组成（原子分数）

组成信息

化学式

Ba2W(CO2)4

4.00 · 13.3%

2.00 · 6.7%

8.00 · 26.7%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.4858

eV/atom

形成能

-1.7131

eV/atom

校正后总能量

-238.1133

原始总能量

-218.1746

电子结构

间接带隙

0.2831

直接带隙

0.3625

费米能级态密度

0.3621

总磁矩

10.0757

μB

其他信息

原型 ID

AB2C4D8_147_spg2

分解产物

BaCO3 WO2 C

计算时间

2023-05-14 05:42:40.529862

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: agm005222830).

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 agm005222830
data_agm005222830
_cell_length_a     6.04499
_cell_length_b     8.81007
_cell_length_c     9.94785
_cell_angle_alpha  63.88807
_cell_angle_beta   83.96458
_cell_angle_gamma  83.51148
_cell_volume       471.75842
_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 0.21702 0.13542 0.55773 1.00000
  Ba2 Ba 0.78298 0.86458 0.44227 1.00000
  Ba3 Ba 0.72215 0.46902 0.21079 1.00000
  Ba4 Ba 0.27785 0.53098 0.78921 1.00000
  W1 W 0.84070 0.13579 0.01722 1.00000
  W2 W 0.15930 0.86421 0.98278 1.00000
  C1 C 0.39694 0.21422 0.17482 1.00000
  C2 C 0.60306 0.78578 0.82518 1.00000
  C3 C 0.33047 0.68871 0.38238 1.00000
  C4 C 0.66953 0.31129 0.61762 1.00000
  C5 C 0.15452 0.22024 0.17881 1.00000
  C6 C 0.84548 0.77976 0.82119 1.00000
  C7 C 0.18221 0.58627 0.33985 1.00000
  C8 C 0.81779 0.41373 0.66015 1.00000
  O1 O 0.03800 0.15425 0.30587 1.00000
  O2 O 0.96200 0.84575 0.69413 1.00000
  O3 O 0.49487 0.14601 0.30064 1.00000
  O4 O 0.50513 0.85399 0.69936 1.00000
  O5 O 0.27751 0.46129 0.31864 1.00000
  O6 O 0.72249 0.53871 0.68136 1.00000
  O7 O 0.51570 0.28818 0.04534 1.00000
  O8 O 0.48430 0.71182 0.95466 1.00000
  O9 O 0.24620 0.74531 0.47579 1.00000
  O10 O 0.75380 0.25469 0.52421 1.00000
  O11 O 0.47305 0.29370 0.67731 1.00000
  O12 O 0.52695 0.70630 0.32269 1.00000
  O13 O 0.04629 0.30465 0.05225 1.00000
  O14 O 0.95371 0.69535 0.94775 1.00000
  O15 O 0.02386 0.36798 0.67081 1.00000
  O16 O 0.97614 0.63202 0.32919 1.00000

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