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NbTlV(O2F)2

Alexandria ALEX

Alex-ID: agm010869810 · 空间群: Cc (#9)

基础信息

化学式
NbTlV(O2F)2
Alex-ID
agm010869810
元素数
5
位点数
18
空间群
Cc (#9)
晶系
monoclinic
体积
291.32
ų
晶胞参数 a
7.3297
Å
晶胞参数 b
7.3297
Å
晶胞参数 c
7.4100
Å
α 角
61.40
°
β 角
61.40
°
γ 角
90.76
°

组成

元素组成(原子分数)
组成信息
化学式
NbTlV(O2F)2
Nb
2.00 · 11.1%
Tl
2.00 · 11.1%
V
2.00 · 11.1%
O
8.00 · 44.4%
F
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0133
eV/atom
形成能
-2.7008
eV/atom
校正后总能量
-137.0724
eV
原始总能量
-128.0901
eV

电子结构

间接带隙
2.1545
eV
直接带隙
2.1710
eV
费米能级态密度
0.0000
总磁矩
1.9990
μB

其他信息

原型 ID

ABCD2E4_33_spg9

分解产物

NbTlV2O8 Tl3VF6 NbO2F NbVO4

计算时间

2024-05-15 03:26:29.726021

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: agm010869810).

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 agm010869810
data_agm010869810
_cell_length_a     7.32970
_cell_length_b     7.32970
_cell_length_c     7.41000
_cell_angle_alpha  61.40119
_cell_angle_beta   61.40119
_cell_angle_gamma  90.75905
_cell_volume       291.31875
_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
  Nb1 Nb 0.00781 0.01157 0.98810 1.00000
  Nb2 Nb 0.01157 0.00781 0.48810 1.00000
  Tl1 Tl 0.45186 0.73659 0.62895 1.00000
  Tl2 Tl 0.73659 0.45186 0.12895 1.00000
  V1 V 0.48377 0.97783 0.03387 1.00000
  V2 V 0.97783 0.48377 0.53387 1.00000
  O1 O 0.66479 0.91890 0.13083 1.00000
  O2 O 0.02963 0.90123 0.78470 1.00000
  O3 O 0.91890 0.66479 0.63083 1.00000
  O4 O 0.02176 0.29395 0.42189 1.00000
  O5 O 0.04953 0.30227 0.77058 1.00000
  O6 O 0.90123 0.02963 0.28470 1.00000
  O7 O 0.29395 0.02176 0.92189 1.00000
  O8 O 0.30227 0.04953 0.27058 1.00000
  F1 F 0.65337 0.90145 0.78080 1.00000
  F2 F 0.65965 0.29428 0.78019 1.00000
  F3 F 0.90145 0.65337 0.28080 1.00000
  F4 F 0.29428 0.65965 0.28019 1.00000
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