NaTlH12(SeO7)2

Alexandria ALEX

Alex-ID: agm006312239 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

NaTlH12(SeO7)2

Alex-ID

agm006312239

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

660.18

Å³

晶胞参数 a

7.3867

晶胞参数 b

7.3867

晶胞参数 c

12.7673

α 角

85.88

β 角

94.12

γ 角

72.70

组成

元素组成（原子分数）

组成信息

化学式

NaTlH12(SeO7)2

2.00 · 3.3%

24.00 · 40.0%

4.00 · 6.7%

28.00 · 46.7%

能量与稳定性

凸包上方能量

0.0044

eV/atom

形成能

-1.3395

eV/atom

校正后总能量

-318.2890

原始总能量

-298.6249

电子结构

间接带隙

2.5553

直接带隙

2.5575

费米能级态密度

0.0000

总磁矩

0.3539

μB

其他信息

原型 ID

ABC2D12E14_1_spg2

分解产物

Tl2H10Se3O17 Na2O9 Na3H(SeO4)2 TlSeO4 H2O

计算时间

2024-12-18 21:13:23

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: agm006312239).

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 agm006312239
data_agm006312239
_cell_length_a     7.38667
_cell_length_b     7.38667
_cell_length_c     12.76726
_cell_angle_alpha  85.87702
_cell_angle_beta   94.12298
_cell_angle_gamma  72.69611
_cell_volume       660.17873
_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 0.91879 0.91879 0.25000 1.00000
  Na2 Na 0.08121 0.08121 0.75000 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  H1 H 0.82244 0.92329 0.48473 1.00000
  H2 H 0.17756 0.07671 0.51527 1.00000
  H3 H 0.28864 0.78460 0.12060 1.00000
  H4 H 0.71136 0.21540 0.87940 1.00000
  H5 H 0.52440 0.78666 0.83124 1.00000
  H6 H 0.47560 0.21334 0.16876 1.00000
  H7 H 0.80995 0.75591 0.42104 1.00000
  H8 H 0.19005 0.24409 0.57896 1.00000
  H9 H 0.78666 0.52440 0.66876 1.00000
  H10 H 0.21334 0.47560 0.33124 1.00000
  H11 H 0.78460 0.28864 0.37940 1.00000
  H12 H 0.21540 0.71136 0.62060 1.00000
  H13 H 0.25593 0.89374 0.00146 1.00000
  H14 H 0.74407 0.10626 0.99854 1.00000
  H15 H 0.75591 0.80995 0.07896 1.00000
  H16 H 0.24409 0.19005 0.92104 1.00000
  H17 H 0.66070 0.73606 0.62053 1.00000
  H18 H 0.33930 0.26394 0.37947 1.00000
  H19 H 0.92329 0.82244 0.01527 1.00000
  H20 H 0.07671 0.17756 0.98473 1.00000
  H21 H 0.10626 0.74407 0.50146 1.00000
  H22 H 0.89374 0.25593 0.49854 1.00000
  H23 H 0.73606 0.66070 0.87947 1.00000
  H24 H 0.26394 0.33930 0.12053 1.00000
  Se1 Se 0.90012 0.42601 0.18968 1.00000
  Se2 Se 0.09988 0.57399 0.81032 1.00000
  Se3 Se 0.42601 0.90012 0.31032 1.00000
  Se4 Se 0.57399 0.09988 0.68968 1.00000
  O1 O 0.98600 0.55985 0.26662 1.00000
  O2 O 0.01400 0.44015 0.73338 1.00000
  O3 O 0.59893 0.65967 0.86855 1.00000
  O4 O 0.40107 0.34033 0.13145 1.00000
  O5 O 0.82825 0.26249 0.25740 1.00000
  O6 O 0.17175 0.73751 0.74260 1.00000
  O7 O 0.58187 0.70661 0.38508 1.00000
  O8 O 0.41813 0.29339 0.61492 1.00000
  O9 O 0.26249 0.82825 0.24260 1.00000
  O10 O 0.73751 0.17175 0.75740 1.00000
  O11 O 0.65967 0.59893 0.63145 1.00000
  O12 O 0.34033 0.40107 0.36855 1.00000
  O13 O 0.55985 0.98600 0.23338 1.00000
  O14 O 0.44015 0.01400 0.76662 1.00000
  O15 O 0.68338 0.94278 0.60912 1.00000
  O16 O 0.31662 0.05722 0.39088 1.00000
  O17 O 0.27733 0.76576 0.04288 1.00000
  O18 O 0.72267 0.23424 0.95712 1.00000
  O19 O 0.05722 0.31662 0.10912 1.00000
  O20 O 0.94278 0.68338 0.89088 1.00000
  O21 O 0.89442 0.83420 0.43746 1.00000
  O22 O 0.10558 0.16580 0.56254 1.00000
  O23 O 0.70661 0.58187 0.11492 1.00000
  O24 O 0.29339 0.41813 0.88508 1.00000
  O25 O 0.83420 0.89442 0.06254 1.00000
  O26 O 0.16580 0.10558 0.93746 1.00000
  O27 O 0.76576 0.27733 0.45712 1.00000
  O28 O 0.23424 0.72267 0.54288 1.00000

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