Tb5(PmTm)4

Alexandria ALEX

Alex-ID: agm005723055 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Tb5(PmTm)4

Alex-ID

agm005723055

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

416.32

Å³

晶胞参数 a

5.0317

晶胞参数 b

9.4377

晶胞参数 c

9.4376

α 角

85.93

β 角

74.54

γ 角

74.54

组成

元素组成（原子分数）

组成信息

化学式

Tb5(PmTm)4

5.00 · 38.5%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.0264

eV/atom

形成能

0.0195

eV/atom

校正后总能量

-59.7966

原始总能量

-59.7965

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

18.0933

总磁矩

0.0000

μB

其他信息

原型 ID

A4B4C5_12_spg87

分解产物

PmTm2 Tb5Pm3 TbTm5

计算时间

2023-07-01 00:19:46.865355

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: agm005723055).

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 agm005723055
data_agm005723055
_cell_length_a     5.03170
_cell_length_b     9.43771
_cell_length_c     9.43763
_cell_angle_alpha  85.92612
_cell_angle_beta   74.53937
_cell_angle_gamma  74.53949
_cell_volume       416.32312
_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 0.69031 0.84930 0.77009 1.00000
  Tb2 Tb 0.30969 0.15070 0.22991 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.53961 0.77009 0.15070 1.00000
  Tb5 Tb 0.46039 0.22991 0.84930 1.00000
  Pm1 Pm 0.92228 0.46018 0.69526 1.00000
  Pm2 Pm 0.61754 0.30474 0.46018 1.00000
  Pm3 Pm 0.07772 0.53982 0.30474 1.00000
  Pm4 Pm 0.38246 0.69526 0.53982 1.00000
  Tm1 Tm 0.76973 0.38398 0.07656 1.00000
  Tm2 Tm 0.23027 0.61602 0.92344 1.00000
  Tm3 Tm 0.84630 0.92343 0.38397 1.00000
  Tm4 Tm 0.15370 0.07657 0.61603 1.00000

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