Na5Pr4Si4O16F

Alexandria ALEX

Alex-ID: agm005291316 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式

Na5Pr4Si4O16F

Alex-ID

agm005291316

元素数

位点数

空间群

I-4 (#82)

晶系

tetragonal

体积

406.50

Å³

晶胞参数 a

8.9974

晶胞参数 b

8.9974

晶胞参数 c

8.9974

α 角

95.46

β 角

95.46

γ 角

144.08

组成

元素组成（原子分数）

组成信息

化学式

Na5Pr4Si4O16F

5.00 · 16.7%

4.00 · 13.3%

16.00 · 53.3%

1.00 · 3.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.2634

eV/atom

校正后总能量

-226.0763

原始总能量

-214.8397

电子结构

间接带隙

4.5136

直接带隙

4.5443

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C4D5E16_0_spg82

分解产物

Na5Pr4Si4O16F

计算时间

2023-05-14 06:57:54.107364

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: agm005291316).

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 agm005291316
data_agm005291316
_cell_length_a     8.99740
_cell_length_b     8.99740
_cell_length_c     8.99740
_cell_angle_alpha  95.45685
_cell_angle_beta   95.45685
_cell_angle_gamma  144.07714
_cell_volume       406.50390
_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
  Na1 Na 0.60509 0.12176 0.69376 1.00000
  Na2 Na 0.42801 0.91133 0.30624 1.00000
  Na3 Na 0.08867 0.39491 0.51667 1.00000
  Na4 Na 0.87824 0.57199 0.48333 1.00000
  Na5 Na 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.63848 0.70580 0.30148 1.00000
  Pr2 Pr 0.40433 0.33701 0.69852 1.00000
  Pr3 Pr 0.66299 0.36152 0.06732 1.00000
  Pr4 Pr 0.29420 0.59567 0.93268 1.00000
  Si1 Si 0.74149 0.88863 0.65058 1.00000
  Si2 Si 0.23805 0.09092 0.34942 1.00000
  Si3 Si 0.90908 0.25851 0.14714 1.00000
  Si4 Si 0.11137 0.76195 0.85286 1.00000
  O1 O 0.64770 0.92528 0.51110 1.00000
  O2 O 0.41418 0.13660 0.48890 1.00000
  O3 O 0.86340 0.35230 0.27758 1.00000
  O4 O 0.07472 0.58582 0.72242 1.00000
  O5 O 0.03750 0.17461 0.76964 1.00000
  O6 O 0.40497 0.26786 0.23036 1.00000
  O7 O 0.73214 0.96250 0.13711 1.00000
  O8 O 0.82539 0.59503 0.86289 1.00000
  O9 O 0.52129 0.70166 0.74671 1.00000
  O10 O 0.95495 0.77457 0.25329 1.00000
  O11 O 0.22543 0.47871 0.18038 1.00000
  O12 O 0.29834 0.04505 0.81962 1.00000
  O13 O 0.74105 0.71507 0.56721 1.00000
  O14 O 0.14786 0.17384 0.43279 1.00000
  O15 O 0.82616 0.25895 0.97402 1.00000
  O16 O 0.28493 0.85214 0.02598 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000

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