PrNdS3

Alexandria ALEX

Alex-ID: agm003710112 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

PrNdS3

Alex-ID

agm003710112

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

260.93

Å³

晶胞参数 a

4.0341

晶胞参数 b

7.5580

晶胞参数 c

8.9087

α 角

85.58

β 角

90.00

γ 角

105.48

组成

元素组成（原子分数）

组成信息

化学式

PrNdS3

2.00 · 20.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.0965

eV/atom

形成能

-2.3655

eV/atom

校正后总能量

-67.5323

原始总能量

-63.5515

电子结构

间接带隙

0.6290

直接带隙

0.6575

费米能级态密度

-0.1527

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_1586_spg12

分解产物

PrNdS3

计算时间

2022-05-02 02:09:46.790436

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: agm003710112).

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 agm003710112
data_agm003710112
_cell_length_a     4.03408
_cell_length_b     7.55800
_cell_length_c     8.90870
_cell_angle_alpha  85.57972
_cell_angle_beta   90.00000
_cell_angle_gamma  105.47838
_cell_volume       260.93215
_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
  Pr1 Pr 0.61701 0.23402 0.41803 1.00000
  Pr2 Pr 0.38298 0.76596 0.58196 1.00000
  Nd1 Nd 0.83653 0.67306 0.13127 1.00000
  Nd2 Nd 0.16346 0.32691 0.86872 1.00000
  S1 S 0.96818 0.93637 0.34190 1.00000
  S2 S 0.03180 0.06361 0.65809 1.00000
  S3 S 0.35837 0.71674 0.91950 1.00000
  S4 S 0.64162 0.28324 0.08048 1.00000
  S5 S 0.25650 0.51299 0.33954 1.00000
  S6 S 0.74349 0.48699 0.66045 1.00000

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