Ba3Sc3N5

Alexandria ALEX

Alex-ID: agm005236137 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ba3Sc3N5

Alex-ID

agm005236137

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

437.40

Å³

晶胞参数 a

6.2992

晶胞参数 b

8.3689

晶胞参数 c

9.5098

α 角

110.42

β 角

103.47

γ 角

100.49

组成

元素组成（原子分数）

组成信息

化学式

Ba3Sc3N5

6.00 · 27.3%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.1130

eV/atom

形成能

-1.2961

eV/atom

校正后总能量

-157.5646

原始总能量

-157.5646

电子结构

间接带隙

1.7808

直接带隙

1.9014

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A3B3C5_2_spg2

分解产物

Ba2N ScN BaN2

计算时间

2023-05-09 03:04:19.890012

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: agm005236137).

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 agm005236137
data_agm005236137
_cell_length_a     6.29916
_cell_length_b     8.36891
_cell_length_c     9.50977
_cell_angle_alpha  110.41833
_cell_angle_beta   103.47264
_cell_angle_gamma  100.49396
_cell_volume       437.40038
_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 0.77039 0.43407 0.59966 1.00000
  Ba2 Ba 0.22961 0.56593 0.40034 1.00000
  Ba3 Ba 0.66938 0.85090 0.88824 1.00000
  Ba4 Ba 0.33062 0.14910 0.11176 1.00000
  Ba5 Ba 0.68789 0.65203 0.21833 1.00000
  Ba6 Ba 0.31211 0.34797 0.78167 1.00000
  Sc1 Sc 0.90494 0.31253 0.97544 1.00000
  Sc2 Sc 0.09506 0.68747 0.02456 1.00000
  Sc3 Sc 0.70020 0.97200 0.58927 1.00000
  Sc4 Sc 0.29980 0.02800 0.41073 1.00000
  Sc5 Sc 0.10717 0.87761 0.70273 1.00000
  Sc6 Sc 0.89283 0.12239 0.29727 1.00000
  N1 N 0.97937 0.09673 0.80633 1.00000
  N2 N 0.02063 0.90327 0.19367 1.00000
  N3 N 0.77419 0.72549 0.53686 1.00000
  N4 N 0.22581 0.27451 0.46314 1.00000
  N5 N 0.77345 0.49576 0.89804 1.00000
  N6 N 0.22655 0.50424 0.10196 1.00000
  N7 N 0.36487 0.94692 0.60364 1.00000
  N8 N 0.63513 0.05308 0.39636 1.00000
  N9 N 0.21641 0.76832 0.86389 1.00000
  N10 N 0.78359 0.23168 0.13611 1.00000

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