BaCeEuHfO6

Alexandria ALEX

Alex-ID: agm005278154 · 空间群: Pnnn (#48)

Alexandria Database API

基础信息

化学式

BaCeEuHfO6

Alex-ID

agm005278154

元素数

位点数

空间群

Pnnn (#48)

晶系

orthorhombic

体积

668.67

Å³

晶胞参数 a

7.0080

晶胞参数 b

11.5663

晶胞参数 c

8.2493

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

BaCeEuHfO6

4.00 · 10.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.2512

eV/atom

形成能

-3.4526

eV/atom

校正后总能量

-369.4382

原始总能量

-352.5832

电子结构

间接带隙

0.0000

直接带隙

0.0050

费米能级态密度

40.9657

总磁矩

-0.9764

μB

其他信息

原型 ID

ABCDE6_88_spg48

分解产物

BaCeO3 Eu3HfO6 Ce11O20 BaHfO3 EuO

计算时间

2024-10-10 19:51:35

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: agm005278154).

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 agm005278154
data_agm005278154
_cell_length_a     7.00804
_cell_length_b     11.56631
_cell_length_c     8.24934
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       668.66797
_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 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Ba4 Ba 0.00000 0.00000 0.50000 1.00000
  Ce1 Ce 0.75000 0.75000 0.75000 1.00000
  Ce2 Ce 0.25000 0.25000 0.75000 1.00000
  Ce3 Ce 0.25000 0.75000 0.25000 1.00000
  Ce4 Ce 0.75000 0.25000 0.25000 1.00000
  Eu1 Eu 0.00000 0.50000 0.50000 1.00000
  Eu2 Eu 0.50000 0.00000 0.50000 1.00000
  Eu3 Eu 0.50000 0.00000 0.00000 1.00000
  Eu4 Eu 0.00000 0.50000 0.00000 1.00000
  Hf1 Hf 0.25000 0.25000 0.25000 1.00000
  Hf2 Hf 0.75000 0.75000 0.25000 1.00000
  Hf3 Hf 0.75000 0.25000 0.75000 1.00000
  Hf4 Hf 0.25000 0.75000 0.75000 1.00000
  O1 O 0.73515 0.81650 0.00544 1.00000
  O2 O 0.26485 0.18350 0.00544 1.00000
  O3 O 0.26485 0.81650 0.99456 1.00000
  O4 O 0.73515 0.18350 0.99456 1.00000
  O5 O 0.48547 0.64000 0.77203 1.00000
  O6 O 0.48547 0.36000 0.22797 1.00000
  O7 O 0.51453 0.36000 0.77203 1.00000
  O8 O 0.51453 0.64000 0.22797 1.00000
  O9 O 0.97462 0.37011 0.78897 1.00000
  O10 O 0.02538 0.37011 0.21103 1.00000
  O11 O 0.97462 0.62989 0.21103 1.00000
  O12 O 0.02538 0.62989 0.78897 1.00000
  O13 O 0.76485 0.68350 0.49456 1.00000
  O14 O 0.23515 0.31650 0.49456 1.00000
  O15 O 0.23515 0.68350 0.50544 1.00000
  O16 O 0.76485 0.31650 0.50544 1.00000
  O17 O 0.01453 0.86000 0.72797 1.00000
  O18 O 0.01453 0.14000 0.27203 1.00000
  O19 O 0.98547 0.14000 0.72797 1.00000
  O20 O 0.98547 0.86000 0.27203 1.00000
  O21 O 0.52538 0.12989 0.71103 1.00000
  O22 O 0.47462 0.12989 0.28897 1.00000
  O23 O 0.52538 0.87011 0.28897 1.00000
  O24 O 0.47462 0.87011 0.71103 1.00000

获取直接链接