导航

HEAS Data Platform · 材料科学计算数据库

Tb3Ce2NdP6

Alexandria ALEX

Alex-ID: agm034910004 · 空间群: C2/m (#12)

基础信息

化学式
Tb3Ce2NdP6
Alex-ID
agm034910004
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
286.04
ų
晶胞参数 a
9.0923
Å
晶胞参数 b
9.0923
Å
晶胞参数 c
8.1406
Å
α 角
77.17
°
β 角
102.83
°
γ 角
154.12
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3Ce2NdP6
Tb
3.00 · 25.0%
Ce
2.00 · 16.7%
Nd
1.00 · 8.3%
P
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0061
eV/atom
形成能
-1.5648
eV/atom
校正后总能量
-81.7741
eV
原始总能量
-81.7741
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
10.4488
总磁矩
0.9587
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

CeNd2P3 Tb2CeP3

计算时间

2024-12-23 09:27:34

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: agm034910004).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm034910004
data_agm034910004
_cell_length_a     9.09228
_cell_length_b     9.09228
_cell_length_c     8.14056
_cell_angle_alpha  77.16854
_cell_angle_beta   102.83146
_cell_angle_gamma  154.11745
_cell_volume       286.04431
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.83407 0.16593 0.16614 1.00000
  Tb3 Tb 0.16593 0.83407 0.83386 1.00000
  Ce1 Ce 0.83355 0.16645 0.66740 1.00000
  Ce2 Ce 0.16645 0.83355 0.33260 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  P1 P 0.33110 0.66890 0.91585 1.00000
  P2 P 0.66651 0.33349 0.58415 1.00000
  P3 P 0.66890 0.33110 0.08415 1.00000
  P4 P 0.00035 0.99965 0.25635 1.00000
  P5 P 0.99965 0.00035 0.74365 1.00000
  P6 P 0.33349 0.66651 0.41585 1.00000
获取直接链接