NaTb5Si4N10O

Alexandria ALEX

Alex-ID: agm010760640 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaTb5Si4N10O

Alex-ID

agm010760640

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

272.05

Å³

晶胞参数 a

5.6693

晶胞参数 b

6.3363

晶胞参数 c

8.2712

α 角

99.83

β 角

109.22

γ 角

96.25

组成

元素组成（原子分数）

组成信息

化学式

NaTb5Si4N10O

1.00 · 4.8%

5.00 · 23.8%

4.00 · 19.0%

10.00 · 47.6%

1.00 · 4.8%

能量与稳定性

凸包上方能量

0.0500

eV/atom

形成能

-1.6910

eV/atom

校正后总能量

-166.1670

原始总能量

-165.4647

电子结构

间接带隙

2.9356

直接带隙

2.9709

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D5E10_0_spg1

分解产物

Tb6Si11N20O NaSi2N3 TbN Tb2O3

计算时间

2025-02-02 11:50:15

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: agm010760640).

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 agm010760640
data_agm010760640
_cell_length_a     5.66932
_cell_length_b     6.33628
_cell_length_c     8.27118
_cell_angle_alpha  99.83475
_cell_angle_beta   109.21773
_cell_angle_gamma  96.25145
_cell_volume       272.05242
_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 0.50925 0.99290 0.52345 1.00000
  Tb1 Tb 0.93338 0.08463 0.32173 1.00000
  Tb2 Tb 0.06720 0.80777 0.65731 1.00000
  Tb3 Tb 0.27446 0.74938 0.14458 1.00000
  Tb4 Tb 0.73668 0.32111 0.88144 1.00000
  Tb5 Tb 0.46920 0.47203 0.47908 1.00000
  Si1 Si 0.38796 0.20406 0.08873 1.00000
  Si2 Si 0.61075 0.80582 0.89915 1.00000
  Si3 Si 0.16432 0.37536 0.74425 1.00000
  Si4 Si 0.83506 0.60862 0.25637 1.00000
  N1 N 0.40392 0.95935 0.95917 1.00000
  N2 N 0.71232 0.33385 0.17665 1.00000
  N3 N 0.40709 0.58170 0.74964 1.00000
  N4 N 0.19860 0.36270 0.96472 1.00000
  N5 N 0.82496 0.72112 0.06940 1.00000
  N6 N 0.86596 0.44472 0.66454 1.00000
  N7 N 0.15192 0.67584 0.38384 1.00000
  N8 N 0.20953 0.15752 0.60976 1.00000
  N9 N 0.67732 0.75454 0.37144 1.00000
  N10 N 0.29647 0.14056 0.25702 1.00000
  O1 O 0.76366 0.94641 0.79772 1.00000

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