Nd2ThN3

Alexandria ALEX

Alex-ID: agm015505531 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Nd2ThN3

Alex-ID

agm015505531

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

207.43

Å³

晶胞参数 a

6.3380

晶胞参数 b

6.3380

晶胞参数 c

6.3252

α 角

80.39

β 角

99.61

γ 角

60.01

组成

元素组成（原子分数）

组成信息

化学式

Nd2ThN3

4.00 · 33.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0012

eV/atom

形成能

-1.6768

eV/atom

校正后总能量

-101.7712

原始总能量

-101.7712

电子结构

间接带隙

0.0000

直接带隙

0.0199

费米能级态密度

1.9260

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_144_spg12

分解产物

Nd2ThN3

计算时间

2025-01-22 21:28:39

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: agm015505531).

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 agm015505531
data_agm015505531
_cell_length_a     6.33797
_cell_length_b     6.33797
_cell_length_c     6.32516
_cell_angle_alpha  80.38875
_cell_angle_beta   99.61125
_cell_angle_gamma  60.00728
_cell_volume       207.42796
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.83451 0.83451 0.00000 1.00000
  Nd4 Nd 0.16549 0.16549 0.00000 1.00000
  Th1 Th 0.66692 0.66692 0.50000 1.00000
  Th2 Th 0.33308 0.33308 0.50000 1.00000
  N1 N 0.73744 0.26256 0.73982 1.00000
  N2 N 0.26256 0.73744 0.26018 1.00000
  N3 N 0.07992 0.57797 0.73959 1.00000
  N4 N 0.42203 0.92008 0.73959 1.00000
  N5 N 0.57797 0.07992 0.26041 1.00000
  N6 N 0.92008 0.42203 0.26041 1.00000

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