Sr13Pr6F43

Alexandria ALEX

Alex-ID: agm008123725 · 空间群: R3 (#146)

Alexandria Database API

基础信息

化学式

Sr13Pr6F43

Alex-ID

agm008123725

元素数

位点数

空间群

R3 (#146)

晶系

trigonal

体积

965.26

Å³

晶胞参数 a

10.9525

晶胞参数 b

10.9525

晶胞参数 c

10.9525

α 角

110.64

β 角

110.64

γ 角

110.64

组成

元素组成（原子分数）

组成信息

化学式

Sr13Pr6F43

13.00 · 21.0%

6.00 · 9.7%

43.00 · 69.4%

能量与稳定性

凸包上方能量

0.0129

eV/atom

形成能

-4.2842

eV/atom

校正后总能量

-377.3721

原始总能量

-377.3721

电子结构

间接带隙

0.5637

直接带隙

0.6662

费米能级态密度

0.0777

总磁矩

1.0008

μB

其他信息

原型 ID

A6B13C43_0_spg146

分解产物

PrF3 Pr SrF2

计算时间

2024-11-09 21:11:45.353493

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: agm008123725).

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 agm008123725
data_agm008123725
_cell_length_a     10.95248
_cell_length_b     10.95248
_cell_length_c     10.95248
_cell_angle_alpha  110.63717
_cell_angle_beta   110.63717
_cell_angle_gamma  110.63717
_cell_volume       965.26102
_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
  Sr1 Sr 0.12390 0.91666 0.42614 1.00000
  Sr2 Sr 0.55786 0.86461 0.07094 1.00000
  Sr3 Sr 0.39154 0.76055 0.33601 1.00000
  Sr4 Sr 0.23517 0.65755 0.59992 1.00000
  Sr5 Sr 0.65755 0.59992 0.23517 1.00000
  Sr6 Sr 0.07094 0.55786 0.86461 1.00000
  Sr7 Sr 0.46597 0.46597 0.46597 1.00000
  Sr8 Sr 0.91666 0.42614 0.12390 1.00000
  Sr9 Sr 0.33601 0.39154 0.76055 1.00000
  Sr10 Sr 0.76055 0.33601 0.39154 1.00000
  Sr11 Sr 0.59992 0.23517 0.65755 1.00000
  Sr12 Sr 0.42614 0.12390 0.91666 1.00000
  Sr13 Sr 0.86461 0.07094 0.55786 1.00000
  Pr1 Pr 0.69111 0.96470 0.80325 1.00000
  Pr2 Pr 0.19046 0.30053 0.03233 1.00000
  Pr3 Pr 0.96470 0.80325 0.69111 1.00000
  Pr4 Pr 0.03233 0.19046 0.30053 1.00000
  Pr5 Pr 0.80325 0.69111 0.96470 1.00000
  Pr6 Pr 0.30053 0.03233 0.19046 1.00000
  F1 F 0.07789 0.81010 0.11682 1.00000
  F2 F 0.35979 0.98578 0.40212 1.00000
  F3 F 0.33613 0.81140 0.12030 1.00000
  F4 F 0.18303 0.87202 0.64953 1.00000
  F5 F 0.90493 0.92121 0.20168 1.00000
  F6 F 0.61996 0.83129 0.29945 1.00000
  F7 F 0.16757 0.69287 0.37391 1.00000
  F8 F 0.20168 0.90493 0.92121 1.00000
  F9 F 0.47147 0.90802 0.84012 1.00000
  F10 F 0.15072 0.51774 0.08591 1.00000
  F11 F 0.58981 0.62730 0.01033 1.00000
  F12 F 0.46438 0.71742 0.56481 1.00000
  F13 F 0.78169 0.87802 0.64063 1.00000
  F14 F 0.01033 0.58981 0.62730 1.00000
  F15 F 0.90802 0.84012 0.47147 1.00000
  F16 F 0.43239 0.54415 0.26486 1.00000
  F17 F 0.87202 0.64953 0.18303 1.00000
  F18 F 0.64063 0.78169 0.87802 1.00000
  F19 F 0.29945 0.61996 0.83129 1.00000
  F20 F 0.17700 0.38104 0.25942 1.00000
  F21 F 0.71742 0.56481 0.46438 1.00000
  F22 F 0.26486 0.43239 0.54415 1.00000
  F23 F 0.87802 0.64063 0.78169 1.00000
  F24 F 0.69287 0.37391 0.16757 1.00000
  F25 F 0.38104 0.25942 0.17700 1.00000
  F26 F 0.12030 0.33613 0.81140 1.00000
  F27 F 0.09052 0.09052 0.09052 1.00000
  F28 F 0.56481 0.46438 0.71742 1.00000
  F29 F 0.08591 0.15072 0.51774 1.00000
  F30 F 0.98578 0.40212 0.35979 1.00000
  F31 F 0.25942 0.17700 0.38104 1.00000
  F32 F 0.54415 0.26486 0.43239 1.00000
  F33 F 0.40212 0.35979 0.98578 1.00000
  F34 F 0.84012 0.47147 0.90802 1.00000
  F35 F 0.51774 0.08591 0.15072 1.00000
  F36 F 0.81010 0.11682 0.07789 1.00000
  F37 F 0.83129 0.29945 0.61996 1.00000
  F38 F 0.37391 0.16757 0.69287 1.00000
  F39 F 0.11682 0.07789 0.81010 1.00000
  F40 F 0.81140 0.12030 0.33613 1.00000
  F41 F 0.64953 0.18303 0.87202 1.00000
  F42 F 0.62730 0.01033 0.58981 1.00000
  F43 F 0.92121 0.20168 0.90493 1.00000

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