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NdTiF7

Alexandria ALEX

Alex-ID: agm024203293 · 空间群: P2_1 (#4)

基础信息

化学式
NdTiF7
Alex-ID
agm024203293
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
282.05
ų
晶胞参数 a
5.6834
Å
晶胞参数 b
6.1340
Å
晶胞参数 c
8.2807
Å
α 角
77.70
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NdTiF7
Nd
2.00 · 11.1%
Ti
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-4.0799
eV/atom
校正后总能量
-118.6512
eV
原始总能量
-118.6512
eV

电子结构

间接带隙
4.0964
eV
直接带隙
4.1052
eV
费米能级态密度
0.0000
总磁矩
0.1455
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

NdTiF7

计算时间

2024-10-15 21:28:22.154800

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: agm024203293).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm024203293
data_agm024203293
_cell_length_a     5.68336
_cell_length_b     6.13399
_cell_length_c     8.28066
_cell_angle_alpha  77.69664
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.04761
_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
  Nd1 Nd 0.69951 0.83810 0.19008 1.00000
  Nd2 Nd 0.19951 0.16190 0.80992 1.00000
  Ti1 Ti 0.71102 0.69130 0.72213 1.00000
  Ti2 Ti 0.21102 0.30870 0.27787 1.00000
  F1 F 0.87205 0.07114 0.97249 1.00000
  F2 F 0.37205 0.92886 0.02751 1.00000
  F3 F 0.44304 0.53154 0.27243 1.00000
  F4 F 0.94304 0.46846 0.72757 1.00000
  F5 F 0.97801 0.53630 0.25730 1.00000
  F6 F 0.47801 0.46370 0.74270 1.00000
  F7 F 0.98581 0.07953 0.28936 1.00000
  F8 F 0.48581 0.92047 0.71064 1.00000
  F9 F 0.70223 0.73326 0.48993 1.00000
  F10 F 0.20223 0.26674 0.51007 1.00000
  F11 F 0.72392 0.64779 0.95410 1.00000
  F12 F 0.22392 0.35221 0.04590 1.00000
  F13 F 0.46077 0.09938 0.29560 1.00000
  F14 F 0.96077 0.90062 0.70440 1.00000
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