TbThPN4

Alexandria ALEX

Alex-ID: agm068037892 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

TbThPN4

Alex-ID

agm068037892

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

200.64

Å³

晶胞参数 a

5.3583

晶胞参数 b

5.3982

晶胞参数 c

7.0964

α 角

77.81

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

TbThPN4

2.00 · 14.3%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.4887

eV/atom

校正后总能量

-119.3903

原始总能量

-119.3903

电子结构

间接带隙

2.3285

直接带隙

2.3285

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD4_512_spg11

分解产物

TbThPN4

计算时间

2024-11-17 04:25:22.351898

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: agm068037892).

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

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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 agm068037892
data_agm068037892
_cell_length_a     5.35831
_cell_length_b     5.39819
_cell_length_c     7.09645
_cell_angle_alpha  77.80945
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       200.63738
_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
  Tb1 Tb 0.75000 0.76441 0.02633 1.00000
  Tb2 Tb 0.25000 0.23559 0.97367 1.00000
  Th1 Th 0.75000 0.77202 0.52757 1.00000
  Th2 Th 0.25000 0.22798 0.47243 1.00000
  P1 P 0.75000 0.23370 0.72192 1.00000
  P2 P 0.25000 0.76630 0.27808 1.00000
  N1 N 0.49128 0.95662 0.23179 1.00000
  N2 N 0.99128 0.04338 0.76821 1.00000
  N3 N 0.50872 0.04338 0.76821 1.00000
  N4 N 0.00872 0.95662 0.23179 1.00000
  N5 N 0.75000 0.46209 0.84090 1.00000
  N6 N 0.25000 0.53791 0.15910 1.00000
  N7 N 0.75000 0.34943 0.48326 1.00000
  N8 N 0.25000 0.65057 0.51674 1.00000

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