Ba2DyUNi2RuO10

Alexandria ALEX

Alex-ID: agm010449487 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Ba2DyUNi2RuO10

Alex-ID

agm010449487

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

227.12

Å³

晶胞参数 a

3.9461

晶胞参数 b

3.9461

晶胞参数 c

14.7533

α 角

83.87

β 角

83.87

γ 角

89.68

组成

元素组成（原子分数）

组成信息

化学式

Ba2DyUNi2RuO10

2.00 · 11.8%

1.00 · 5.9%

2.00 · 11.8%

1.00 · 5.9%

10.00 · 58.8%

能量与稳定性

凸包上方能量

0.1765

eV/atom

形成能

-2.5124

eV/atom

校正后总能量

-132.8745

原始总能量

-121.5236

电子结构

间接带隙

0.0000

直接带隙

0.0009

费米能级态密度

4.6513

总磁矩

6.4694

μB

其他信息

原型 ID

ABCD2E2F10_5_spg107

分解产物

Ba2Ru7O18 Dy6UO12 Ba3DyRu2O9 BaUO4 NiO Ni

计算时间

2024-05-30 15:50:48.531670

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: agm010449487).

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 agm010449487
data_agm010449487
_cell_length_a     3.94612
_cell_length_b     3.94612
_cell_length_c     14.75326
_cell_angle_alpha  83.87350
_cell_angle_beta   83.87350
_cell_angle_gamma  89.67583
_cell_volume       227.11580
_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 0.44895 0.44895 0.13864 1.00000
  Ba2 Ba 0.56331 0.56331 0.85133 1.00000
  Dy1 Dy 0.66075 0.66075 0.60128 1.00000
  U1 U 0.28169 0.28169 0.41360 1.00000
  Ni1 Ni 0.88530 0.88530 0.28120 1.00000
  Ni2 Ni 0.11539 0.11539 0.71732 1.00000
  Ru1 Ru 0.00545 0.00545 0.99790 1.00000
  O1 O 0.94778 0.94778 0.14539 1.00000
  O2 O 0.06096 0.06096 0.85772 1.00000
  O3 O 0.88224 0.37743 0.31839 1.00000
  O4 O 0.37743 0.88224 0.31839 1.00000
  O5 O 0.12671 0.62829 0.68571 1.00000
  O6 O 0.62829 0.12671 0.68571 1.00000
  O7 O 0.68635 0.19092 0.49340 1.00000
  O8 O 0.19092 0.68635 0.49340 1.00000
  O9 O 0.00456 0.50454 0.00031 1.00000
  O10 O 0.50454 0.00456 0.00031 1.00000

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