Ba2TmNpZn4O12

Alexandria ALEX

Alex-ID: agm011299567 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Ba2TmNpZn4O12

Alex-ID

agm011299567

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

265.77

Å³

晶胞参数 a

5.8209

晶胞参数 b

5.8209

晶胞参数 c

7.8525

α 角

89.39

β 角

89.39

γ 角

87.44

组成

元素组成（原子分数）

组成信息

化学式

Ba2TmNpZn4O12

2.00 · 10.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.2702

eV/atom

形成能

-2.3643

eV/atom

校正后总能量

-133.1544

原始总能量

-124.7270

电子结构

间接带隙

0.0000

直接带隙

0.0112

费米能级态密度

5.8138

总磁矩

1.7606

μB

其他信息

原型 ID

ABC2D4E12_3_spg1

分解产物

BaTmNpO6 Ba2NpO5 BaO4 Tm2O3 ZnO

计算时间

2024-05-31 01:13:02.711679

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: agm011299567).

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 agm011299567
data_agm011299567
_cell_length_a     5.82093
_cell_length_b     5.82093
_cell_length_c     7.85247
_cell_angle_alpha  89.39182
_cell_angle_beta   89.39182
_cell_angle_gamma  87.43986
_cell_volume       265.77262
_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 0.23580 0.23580 0.00066 1.00000
  Ba2 Ba 0.75413 0.75413 0.48916 1.00000
  Tm1 Tm 0.22358 0.22358 0.50803 1.00000
  Np1 Np 0.69579 0.69579 0.99116 1.00000
  Zn1 Zn 0.22967 0.74621 0.75000 1.00000
  Zn2 Zn 0.73077 0.24121 0.25595 1.00000
  Zn3 Zn 0.24121 0.73077 0.25595 1.00000
  Zn4 Zn 0.74621 0.22967 0.75000 1.00000
  O1 O 0.92881 0.60386 0.17419 1.00000
  O2 O 0.44213 0.07133 0.72080 1.00000
  O3 O 0.32666 0.70378 0.00439 1.00000
  O4 O 0.83616 0.23378 0.49972 1.00000
  O5 O 0.70378 0.32666 0.00439 1.00000
  O6 O 0.23378 0.83616 0.49972 1.00000
  O7 O 0.07133 0.44213 0.72080 1.00000
  O8 O 0.60386 0.92881 0.17419 1.00000
  O9 O 0.06575 0.06575 0.26873 1.00000
  O10 O 0.59283 0.59283 0.76365 1.00000
  O11 O 0.91061 0.91061 0.84561 1.00000
  O12 O 0.42710 0.42710 0.32291 1.00000

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