Ce2ScN3

Alexandria ALEX

Alex-ID: agm020906619 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Ce2ScN3

Alex-ID

agm020906619

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

352.23

Å³

晶胞参数 a

4.9138

晶胞参数 b

6.9272

晶胞参数 c

10.3479

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

Ce2ScN3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0998

eV/atom

形成能

-1.7254

eV/atom

校正后总能量

-209.6361

原始总能量

-209.6361

电子结构

间接带隙

0.0000

直接带隙

0.0055

费米能级态密度

20.9840

总磁矩

1.6754

μB

其他信息

原型 ID

AB2C3_1824_spg62

分解产物

ScN CeN

计算时间

2025-04-14 05:24:48

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: agm020906619).

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 agm020906619
data_agm020906619
_cell_length_a     4.91379
_cell_length_b     6.92716
_cell_length_c     10.34790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       352.22842
_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
  Ce1 Ce 0.25000 0.37798 0.75039 1.00000
  Ce2 Ce 0.25000 0.87798 0.74961 1.00000
  Ce3 Ce 0.25000 0.36990 0.41749 1.00000
  Ce4 Ce 0.25000 0.86990 0.08251 1.00000
  Ce5 Ce 0.75000 0.13010 0.91749 1.00000
  Ce6 Ce 0.75000 0.63010 0.58251 1.00000
  Ce7 Ce 0.75000 0.12202 0.25039 1.00000
  Ce8 Ce 0.75000 0.62202 0.24961 1.00000
  Sc1 Sc 0.25000 0.38007 0.07875 1.00000
  Sc2 Sc 0.25000 0.88007 0.42125 1.00000
  Sc3 Sc 0.75000 0.11993 0.57875 1.00000
  Sc4 Sc 0.75000 0.61993 0.92125 1.00000
  N1 N 0.25000 0.11327 0.57785 1.00000
  N2 N 0.25000 0.61327 0.92215 1.00000
  N3 N 0.25000 0.14420 0.92514 1.00000
  N4 N 0.25000 0.64420 0.57486 1.00000
  N5 N 0.25000 0.12174 0.25218 1.00000
  N6 N 0.25000 0.62174 0.24782 1.00000
  N7 N 0.75000 0.37826 0.75218 1.00000
  N8 N 0.75000 0.87826 0.74782 1.00000
  N9 N 0.75000 0.35580 0.42514 1.00000
  N10 N 0.75000 0.85580 0.07486 1.00000
  N11 N 0.75000 0.38673 0.07785 1.00000
  N12 N 0.75000 0.88673 0.42215 1.00000

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