Pr9Sm3Si8(Se8Br)4

Alexandria ALEX

Alex-ID: agm010662452 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Pr9Sm3Si8(Se8Br)4

Alex-ID

agm010662452

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,540.17

Å³

晶胞参数 a

9.5150

晶胞参数 b

13.5801

晶胞参数 c

13.9759

α 角

63.03

β 角

82.79

γ 角

73.13

组成

元素组成（原子分数）

组成信息

化学式

Pr9Sm3Si8(Se8Br)4

9.00 · 16.1%

3.00 · 5.4%

8.00 · 14.3%

32.00 · 57.1%

4.00 · 7.1%

能量与稳定性

凸包上方能量

0.0150

eV/atom

形成能

-1.2747

eV/atom

校正后总能量

-290.3827

原始总能量

-290.3827

电子结构

间接带隙

1.9356

直接带隙

1.9356

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C8D9E32_0_spg1

分解产物

SmBr3 Sm4(SiSe4)3 Pr4(SiSe4)3

计算时间

2025-03-07 14:08:19

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: agm010662452).

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 agm010662452
data_agm010662452
_cell_length_a     9.51497
_cell_length_b     13.58011
_cell_length_c     13.97588
_cell_angle_alpha  63.02645
_cell_angle_beta   82.79287
_cell_angle_gamma  73.13431
_cell_volume       1540.16746
_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 0.60328 0.99673 0.32214 1.00000
  Pr2 Pr 0.70558 0.86788 0.95070 1.00000
  Pr3 Pr 0.20601 0.36830 0.45052 1.00000
  Pr4 Pr 0.89576 0.50225 0.17910 1.00000
  Pr5 Pr 0.39770 0.00237 0.67872 1.00000
  Pr6 Pr 0.69290 0.30669 0.93969 1.00000
  Pr7 Pr 0.19589 0.80569 0.44088 1.00000
  Pr8 Pr 0.30539 0.69413 0.05931 1.00000
  Pr9 Pr 0.80584 0.19423 0.55967 1.00000
  Sm1 Sm 0.29834 0.13257 0.04926 1.00000
  Sm2 Sm 0.80022 0.63196 0.55072 1.00000
  Sm3 Sm 0.09980 0.49380 0.82429 1.00000
  Si1 Si 0.71483 0.60720 0.91423 1.00000
  Si2 Si 0.21545 0.10700 0.41349 1.00000
  Si3 Si 0.00679 0.68060 0.29415 1.00000
  Si4 Si 0.50472 0.18170 0.79374 1.00000
  Si5 Si 0.28376 0.39330 0.08333 1.00000
  Si6 Si 0.78836 0.89071 0.58664 1.00000
  Si7 Si 0.99237 0.31982 0.70708 1.00000
  Si8 Si 0.49221 0.82033 0.20656 1.00000
  Se1 Se 0.76085 0.53454 0.79133 1.00000
  Se2 Se 0.25728 0.03561 0.28982 1.00000
  Se3 Se 0.40351 0.31806 0.85404 1.00000
  Se4 Se 0.90755 0.81574 0.35604 1.00000
  Se5 Se 0.24059 0.46555 0.20653 1.00000
  Se6 Se 0.74244 0.96534 0.70813 1.00000
  Se7 Se 0.59148 0.68294 0.14695 1.00000
  Se8 Se 0.09205 0.18310 0.64681 1.00000
  Se9 Se 0.91802 0.65463 0.93410 1.00000
  Se10 Se 0.41770 0.15571 0.43369 1.00000
  Se11 Se 0.89483 0.53466 0.38282 1.00000
  Se12 Se 0.39380 0.03515 0.88195 1.00000
  Se13 Se 0.08352 0.34171 0.06444 1.00000
  Se14 Se 0.58755 0.84023 0.56703 1.00000
  Se15 Se 0.10392 0.46670 0.62147 1.00000
  Se16 Se 0.60303 0.96735 0.11838 1.00000
  Se17 Se 0.67068 0.46070 0.06855 1.00000
  Se18 Se 0.17518 0.95940 0.56854 1.00000
  Se19 Se 0.24872 0.61431 0.34440 1.00000
  Se20 Se 0.74634 0.11563 0.84502 1.00000
  Se21 Se 0.32207 0.54076 0.92772 1.00000
  Se22 Se 0.82882 0.03868 0.43198 1.00000
  Se23 Se 0.75173 0.38979 0.65292 1.00000
  Se24 Se 0.25154 0.88959 0.15255 1.00000
  Se25 Se 0.51729 0.76429 0.87110 1.00000
  Se26 Se 0.01799 0.26415 0.37152 1.00000
  Se27 Se 0.97483 0.74224 0.11441 1.00000
  Se28 Se 0.47531 0.24233 0.61381 1.00000
  Se29 Se 0.48073 0.23573 0.12736 1.00000
  Se30 Se 0.98530 0.73279 0.63067 1.00000
  Se31 Se 0.02503 0.25766 0.88707 1.00000
  Se32 Se 0.52637 0.75801 0.38637 1.00000
  Br1 Br 0.65511 0.38282 0.36216 1.00000
  Br2 Br 0.15468 0.88331 0.86235 1.00000
  Br3 Br 0.34677 0.61622 0.63593 1.00000
  Br4 Br 0.84220 0.11731 0.13783 1.00000

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