NaTm3V2(SbO7)2

Alexandria ALEX

Alex-ID: agm010732054 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

NaTm3V2(SbO7)2

Alex-ID

agm010732054

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

266.09

Å³

晶胞参数 a

7.2165

晶胞参数 b

7.2165

晶胞参数 c

7.1232

α 角

60.46

β 角

60.46

γ 角

61.00

组成

元素组成（原子分数）

组成信息

化学式

NaTm3V2(SbO7)2

1.00 · 4.5%

3.00 · 13.6%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0155

eV/atom

形成能

-2.8876

eV/atom

校正后总能量

-174.1586

原始总能量

-160.9626

电子结构

间接带隙

1.5883

直接带隙

1.7618

费米能级态密度

0.0000

总磁矩

1.9999

μB

其他信息

原型 ID

AB2C2D3E14_8_spg12

分解产物

Tm3SbO7 NaSbO3 TmVO4 Na3TmV2O8 Tm3Sb5O12

计算时间

2024-06-24 11:36:54.872210

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: agm010732054).

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 agm010732054
data_agm010732054
_cell_length_a     7.21647
_cell_length_b     7.21647
_cell_length_c     7.12324
_cell_angle_alpha  60.45920
_cell_angle_beta   60.45920
_cell_angle_gamma  61.00383
_cell_volume       266.08772
_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 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  O1 O 0.57241 0.57241 0.18320 1.00000
  O2 O 0.16755 0.16755 0.57681 1.00000
  O3 O 0.17088 0.58319 0.58073 1.00000
  O4 O 0.56346 0.17742 0.16798 1.00000
  O5 O 0.17742 0.56346 0.16798 1.00000
  O6 O 0.58319 0.17088 0.58073 1.00000
  O7 O 0.42759 0.42759 0.81680 1.00000
  O8 O 0.83245 0.83245 0.42319 1.00000
  O9 O 0.82912 0.41681 0.41927 1.00000
  O10 O 0.43654 0.82258 0.83202 1.00000
  O11 O 0.82258 0.43654 0.83202 1.00000
  O12 O 0.41681 0.82912 0.41927 1.00000
  O13 O 0.86439 0.86439 0.87041 1.00000
  O14 O 0.13561 0.13561 0.12959 1.00000

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