NaSmF4

Alexandria ALEX

Alex-ID: agm080673888 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaSmF4

Alex-ID

agm080673888

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

336.72

Å³

晶胞参数 a

6.7433

晶胞参数 b

7.0722

晶胞参数 c

7.0861

α 角

89.89

β 角

87.49

γ 角

85.83

组成

元素组成（原子分数）

组成信息

化学式

NaSmF4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0348

eV/atom

形成能

-3.9583

eV/atom

校正后总能量

-141.8980

原始总能量

-141.8980

电子结构

间接带隙

6.7257

直接带隙

6.7953

费米能级态密度

0.0000

总磁矩

0.2500

μB

其他信息

原型 ID

ABC4_4167_spg14

分解产物

NaSmF4

计算时间

2025-02-23 13:58:49

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: agm080673888).

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 agm080673888
data_agm080673888
_cell_length_a     6.74326
_cell_length_b     7.07222
_cell_length_c     7.08609
_cell_angle_alpha  89.89305
_cell_angle_beta   87.49130
_cell_angle_gamma  85.83427
_cell_volume       336.71822
_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 0.81220 0.96510 0.95308 1.00000
  Na2 Na 0.34406 0.72111 0.14359 1.00000
  Na3 Na 0.61713 0.31169 0.35779 1.00000
  Na4 Na 0.22224 0.45825 0.59766 1.00000
  Sm1 Sm 0.17696 0.22838 0.09501 1.00000
  Sm2 Sm 0.70124 0.47688 0.85474 1.00000
  Sm3 Sm 0.40071 0.94559 0.64561 1.00000
  Sm4 Sm 0.85900 0.73902 0.39068 1.00000
  F1 F 0.28581 0.16383 0.40120 1.00000
  F2 F 0.51312 0.26436 0.70074 1.00000
  F3 F 0.40354 0.65919 0.81473 1.00000
  F4 F 0.73080 0.68823 0.09832 1.00000
  F5 F 0.51313 0.67820 0.43119 1.00000
  F6 F 0.13418 0.78990 0.55075 1.00000
  F7 F 0.05021 0.46302 0.87862 1.00000
  F8 F 0.43900 0.00648 0.97997 1.00000
  F9 F 0.74023 0.78852 0.71452 1.00000
  F10 F 0.10333 0.51340 0.26703 1.00000
  F11 F 0.82577 0.25553 0.08111 1.00000
  F12 F 0.11299 0.09326 0.80243 1.00000
  F13 F 0.04990 0.92847 0.17981 1.00000
  F14 F 0.45527 0.39919 0.08707 1.00000
  F15 F 0.66929 0.01290 0.42570 1.00000
  F16 F 0.83988 0.44949 0.54866 1.00000

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