Pr3Nd9Si8(S8Br)4

Alexandria ALEX

Alex-ID: agm010658753 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Pr3Nd9Si8(S8Br)4

Alex-ID

agm010658753

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

1,342.24

Å³

晶胞参数 a

8.7800

晶胞参数 b

13.4933

晶胞参数 c

13.4946

α 角

109.70

β 角

109.66

γ 角

99.88

组成

元素组成（原子分数）

组成信息

化学式

Pr3Nd9Si8(S8Br)4

3.00 · 5.4%

9.00 · 16.1%

8.00 · 14.3%

32.00 · 57.1%

4.00 · 7.1%

能量与稳定性

凸包上方能量

0.0006

eV/atom

形成能

-1.8664

eV/atom

校正后总能量

-343.9780

原始总能量

-322.7473

电子结构

间接带隙

2.6971

直接带隙

2.7016

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

Nd3Si2S8Br PrNd2Si2S8Br

计算时间

2024-12-30 03:16:33

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: agm010658753).

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 agm010658753
data_agm010658753
_cell_length_a     8.78004
_cell_length_b     13.49335
_cell_length_c     13.49463
_cell_angle_alpha  109.69573
_cell_angle_beta   109.65910
_cell_angle_gamma  99.88168
_cell_volume       1342.24038
_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 0.39115 0.94306 0.12956 1.00000
  Pr2 Pr 0.39085 0.44347 0.62968 1.00000
  Pr3 Pr 0.60893 0.18400 0.49765 1.00000
  Nd1 Nd 0.60604 0.68313 0.99655 1.00000
  Nd2 Nd 0.60720 0.05709 0.87019 1.00000
  Nd3 Nd 0.60711 0.55686 0.37011 1.00000
  Nd4 Nd 0.39445 0.81707 0.50382 1.00000
  Nd5 Nd 0.39357 0.31705 0.00378 1.00000
  Nd6 Nd 0.00005 0.07220 0.32223 1.00000
  Nd7 Nd 0.99893 0.57327 0.82241 1.00000
  Nd8 Nd 0.00063 0.92715 0.67781 1.00000
  Nd9 Nd 0.00025 0.42721 0.17788 1.00000
  Si1 Si 0.32145 0.08107 0.61408 1.00000
  Si2 Si 0.32117 0.58098 0.11413 1.00000
  Si3 Si 0.67811 0.70330 0.67045 1.00000
  Si4 Si 0.67855 0.20302 0.16993 1.00000
  Si5 Si 0.67903 0.91774 0.38582 1.00000
  Si6 Si 0.67830 0.41915 0.88669 1.00000
  Si7 Si 0.32189 0.29728 0.32939 1.00000
  Si8 Si 0.32194 0.79718 0.82932 1.00000
  S1 S 0.29653 0.19852 0.54182 1.00000
  S2 S 0.29697 0.69820 0.04143 1.00000
  S3 S 0.70309 0.14307 0.29973 1.00000
  S4 S 0.70222 0.64426 0.80089 1.00000
  S5 S 0.70334 0.80041 0.45825 1.00000
  S6 S 0.70259 0.30124 0.95828 1.00000
  S7 S 0.29845 0.85694 0.69960 1.00000
  S8 S 0.29808 0.35697 0.19959 1.00000
  S9 S 0.56928 0.06371 0.64896 1.00000
  S10 S 0.56889 0.56371 0.14860 1.00000
  S11 S 0.43092 0.61454 0.52905 1.00000
  S12 S 0.43116 0.11423 0.02872 1.00000
  S13 S 0.43182 0.93556 0.35243 1.00000
  S14 S 0.43076 0.43660 0.85283 1.00000
  S15 S 0.56907 0.38694 0.47039 1.00000
  S16 S 0.56928 0.88587 0.97035 1.00000
  S17 S 0.13334 0.92795 0.48459 1.00000
  S18 S 0.13219 0.42811 0.98503 1.00000
  S19 S 0.86690 0.66744 0.61200 1.00000
  S20 S 0.86737 0.16796 0.11123 1.00000
  S21 S 0.86883 0.07039 0.51508 1.00000
  S22 S 0.86716 0.57213 0.01563 1.00000
  S23 S 0.13134 0.33160 0.38654 1.00000
  S24 S 0.13159 0.83198 0.88655 1.00000
  S25 S 0.29310 0.12372 0.77163 1.00000
  S26 S 0.29295 0.62384 0.27176 1.00000
  S27 S 0.70716 0.87512 0.72708 1.00000
  S28 S 0.70670 0.37471 0.22702 1.00000
  S29 S 0.70767 0.87554 0.22838 1.00000
  S30 S 0.70692 0.37697 0.72924 1.00000
  S31 S 0.29319 0.12556 0.27311 1.00000
  S32 S 0.29239 0.62536 0.77312 1.00000
  Br1 Br 0.99898 0.62493 0.37541 1.00000
  Br2 Br 0.99945 0.12528 0.87509 1.00000
  Br3 Br 0.99975 0.37452 0.62464 1.00000
  Br4 Br 0.00100 0.87481 0.12445 1.00000

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