NaCaTa2O6F

Alexandria ALEX

Alex-ID: agm010902590 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

NaCaTa2O6F

Alex-ID

agm010902590

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

291.55

Å³

晶胞参数 a

7.4423

晶胞参数 b

7.4423

晶胞参数 c

7.4423

α 角

120.37

β 角

119.59

γ 角

90.03

组成

元素组成（原子分数）

组成信息

化学式

NaCaTa2O6F

2.00 · 9.1%

4.00 · 18.2%

12.00 · 54.5%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.4231

eV/atom

校正后总能量

-191.6987

原始总能量

-183.2712

电子结构

间接带隙

3.7251

直接带隙

3.9732

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

ABCD2E6_8_spg74

分解产物

NaCaTa2O6F

计算时间

2024-04-10 03:42:21.217405

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: agm010902590).

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 agm010902590
data_agm010902590
_cell_length_a     7.44233
_cell_length_b     7.44233
_cell_length_c     7.44233
_cell_angle_alpha  120.37436
_cell_angle_beta   119.58837
_cell_angle_gamma  90.03363
_cell_volume       291.54739
_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 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.50000 0.00000 1.00000
  Ta1 Ta 0.00000 0.50000 0.00000 1.00000
  Ta2 Ta 0.00000 0.00000 0.00000 1.00000
  Ta3 Ta 0.00000 0.00000 0.50000 1.00000
  Ta4 Ta 0.50000 0.00000 0.50000 1.00000
  O1 O 0.93669 0.68059 0.86399 1.00000
  O2 O 0.92878 0.67878 0.25000 1.00000
  O3 O 0.93669 0.07270 0.25610 1.00000
  O4 O 0.31660 0.68059 0.24390 1.00000
  O5 O 0.06331 0.31941 0.13601 1.00000
  O6 O 0.31354 0.06354 0.25000 1.00000
  O7 O 0.07122 0.32122 0.75000 1.00000
  O8 O 0.31660 0.07270 0.63601 1.00000
  O9 O 0.06331 0.92730 0.74390 1.00000
  O10 O 0.68340 0.31941 0.75610 1.00000
  O11 O 0.68340 0.92730 0.36399 1.00000
  O12 O 0.68646 0.93646 0.75000 1.00000
  F1 F 0.36756 0.61756 0.75000 1.00000
  F2 F 0.63244 0.38244 0.25000 1.00000

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