Na2TlV(GeO3)4

Alexandria ALEX

Alex-ID: agm011342091 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Na2TlV(GeO3)4

Alex-ID

agm011342091

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

257.90

Å³

晶胞参数 a

6.9102

晶胞参数 b

6.9102

晶胞参数 c

5.6773

α 角

77.68

β 角

102.32

γ 角

97.04

组成

元素组成（原子分数）

组成信息

化学式

Na2TlV(GeO3)4

2.00 · 10.0%

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0634

eV/atom

形成能

-2.0657

eV/atom

校正后总能量

-133.4058

原始总能量

-123.2963

电子结构

间接带隙

1.1073

直接带隙

1.1744

费米能级态密度

-0.0074

总磁矩

2.0000

μB

其他信息

原型 ID

ABC2D4E12_48_spg5

分解产物

Tl5V3O10 TlVO3 Na4Ge9O20 NaVO3

计算时间

2024-12-05 14:40:35

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: agm011342091).

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 agm011342091
data_agm011342091
_cell_length_a     6.91015
_cell_length_b     6.91015
_cell_length_c     5.67725
_cell_angle_alpha  77.67761
_cell_angle_beta   102.32239
_cell_angle_gamma  97.04084
_cell_volume       257.89920
_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 0.69298 0.69298 0.00000 1.00000
  Na2 Na 0.30171 0.30171 0.50000 1.00000
  Tl1 Tl 0.89591 0.89591 0.50000 1.00000
  V1 V 0.10006 0.10006 0.00000 1.00000
  Ge1 Ge 0.61514 0.19809 0.00287 1.00000
  Ge2 Ge 0.19809 0.61514 0.99713 1.00000
  Ge3 Ge 0.37451 0.80284 0.48735 1.00000
  Ge4 Ge 0.80284 0.37451 0.51265 1.00000
  O1 O 0.36802 0.10694 0.92070 1.00000
  O2 O 0.10694 0.36802 0.07930 1.00000
  O3 O 0.60831 0.91420 0.59166 1.00000
  O4 O 0.91420 0.60831 0.40834 1.00000
  O5 O 0.62419 0.33188 0.24319 1.00000
  O6 O 0.33188 0.62419 0.75681 1.00000
  O7 O 0.38389 0.65723 0.26321 1.00000
  O8 O 0.65723 0.38389 0.73679 1.00000
  O9 O 0.80783 0.03426 0.08513 1.00000
  O10 O 0.03426 0.80783 0.91487 1.00000
  O11 O 0.19731 0.98084 0.37282 1.00000
  O12 O 0.98084 0.19731 0.62718 1.00000

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