Ba4NdTh3Tl2(Ni2O9)2

Alexandria ALEX

Alex-ID: agm010341415 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ba4NdTh3Tl2(Ni2O9)2

Alex-ID

agm010341415

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

492.15

Å³

晶胞参数 a

4.0069

晶胞参数 b

7.9891

晶胞参数 c

15.6309

α 角

97.34

β 角

97.33

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

Ba4NdTh3Tl2(Ni2O9)2

4.00 · 12.5%

1.00 · 3.1%

3.00 · 9.4%

2.00 · 6.3%

4.00 · 12.5%

18.00 · 56.3%

能量与稳定性

凸包上方能量

0.0401

eV/atom

形成能

-2.5903

eV/atom

校正后总能量

-234.7346

原始总能量

-213.4374

电子结构

间接带隙

0.0000

直接带隙

0.0298

费米能级态密度

2.0376

总磁矩

6.9803

μB

其他信息

原型 ID

AB2C3D4E4F18_0_spg1

分解产物

BaThO3 Ba5Nd8Ni4O21 Ba2Tl2O5 ThO2 Ni NiO

计算时间

2024-05-31 11:43:51.233731

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: agm010341415).

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 agm010341415
data_agm010341415
_cell_length_a     4.00686
_cell_length_b     7.98914
_cell_length_c     15.63093
_cell_angle_alpha  97.33980
_cell_angle_beta   97.32963
_cell_angle_gamma  89.99401
_cell_volume       492.14612
_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 0.40786 0.71027 0.83209 1.00000
  Ba2 Ba 0.40768 0.20551 0.83172 1.00000
  Ba3 Ba 0.58018 0.29120 0.17187 1.00000
  Ba4 Ba 0.57716 0.79411 0.16847 1.00000
  Nd1 Nd 0.69855 0.35284 0.41064 1.00000
  Th1 Th 0.28651 0.14884 0.58752 1.00000
  Th2 Th 0.28647 0.64470 0.58750 1.00000
  Th3 Th 0.69784 0.85206 0.40935 1.00000
  Tl1 Tl 0.96650 0.00213 0.00088 1.00000
  Tl2 Tl 0.91744 0.49882 0.00085 1.00000
  Ni1 Ni 0.85282 0.42930 0.71770 1.00000
  Ni2 Ni 0.84918 0.92790 0.71225 1.00000
  Ni3 Ni 0.13682 0.56880 0.28366 1.00000
  Ni4 Ni 0.13754 0.07424 0.28713 1.00000
  O1 O 0.33878 0.42220 0.68879 1.00000
  O2 O 0.33480 0.92044 0.68265 1.00000
  O3 O 0.83387 0.66902 0.68469 1.00000
  O4 O 0.83417 0.17316 0.68506 1.00000
  O5 O 0.65078 0.58354 0.31103 1.00000
  O6 O 0.65142 0.07300 0.31419 1.00000
  O7 O 0.14803 0.32914 0.31152 1.00000
  O8 O 0.15035 0.82761 0.31504 1.00000
  O9 O 0.62155 0.26227 0.00040 1.00000
  O10 O 0.63200 0.73827 0.99950 1.00000
  O11 O 0.93999 0.46284 0.85342 1.00000
  O12 O 0.92146 0.96088 0.84310 1.00000
  O13 O 0.08800 0.53790 0.14653 1.00000
  O14 O 0.07909 0.03765 0.15558 1.00000
  O15 O 0.24489 0.37628 0.50514 1.00000
  O16 O 0.24187 0.87455 0.49871 1.00000
  O17 O 0.74300 0.63143 0.50117 1.00000
  O18 O 0.74339 0.11909 0.50183 1.00000

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