Tb4Pm9Al11

Alexandria ALEX

Alex-ID: agm005747148 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Tb4Pm9Al11

Alex-ID

agm005747148

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

613.38

Å³

晶胞参数 a

3.4685

晶胞参数 b

13.6977

晶胞参数 c

13.6976

α 角

109.52

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

Tb4Pm9Al11

4.00 · 16.7%

9.00 · 37.5%

11.00 · 45.8%

能量与稳定性

凸包上方能量

0.0731

eV/atom

形成能

-0.2999

eV/atom

校正后总能量

-109.6840

原始总能量

-109.6840

电子结构

间接带隙

0.0000

直接带隙

0.0148

费米能级态密度

16.3068

总磁矩

0.0000

μB

其他信息

原型 ID

A4B9C11_8_spg65

分解产物

PmAl Pm TbAl

计算时间

2023-07-02 09:40:25.560337

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: agm005747148).

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 agm005747148
data_agm005747148
_cell_length_a     3.46854
_cell_length_b     13.69765
_cell_length_c     13.69765
_cell_angle_alpha  109.52005
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       613.38347
_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 0.58793 0.75676 1.00000
  Tb2 Tb 0.50000 0.41207 0.24324 1.00000
  Tb3 Tb 0.50000 0.75676 0.58793 1.00000
  Tb4 Tb 0.50000 0.24324 0.41207 1.00000
  Pm1 Pm 0.50000 0.61528 0.15845 1.00000
  Pm2 Pm 0.50000 0.38472 0.84155 1.00000
  Pm3 Pm 0.50000 0.15845 0.61528 1.00000
  Pm4 Pm 0.50000 0.84155 0.38472 1.00000
  Pm5 Pm 0.50000 0.79568 0.98186 1.00000
  Pm6 Pm 0.50000 0.20432 0.01814 1.00000
  Pm7 Pm 0.50000 0.98186 0.79568 1.00000
  Pm8 Pm 0.50000 0.01814 0.20432 1.00000
  Pm9 Pm 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.58502 0.95387 1.00000
  Al2 Al 0.00000 0.41498 0.04613 1.00000
  Al3 Al 0.00000 0.95387 0.58502 1.00000
  Al4 Al 0.00000 0.04613 0.41498 1.00000
  Al5 Al 0.00000 0.62243 0.37757 1.00000
  Al6 Al 0.00000 0.37757 0.62243 1.00000
  Al7 Al 0.00000 0.81616 0.18384 1.00000
  Al8 Al 0.00000 0.18384 0.81616 1.00000
  Al9 Al 0.00000 0.00000 0.00000 1.00000
  Al10 Al 0.00000 0.78682 0.78682 1.00000
  Al11 Al 0.00000 0.21318 0.21318 1.00000

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