Pm15AlTl4

Alexandria ALEX

Alex-ID: agm006038474 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式

Pm15AlTl4

Alex-ID

agm006038474

元素数

位点数

空间群

P4/mmm (#123)

晶系

tetragonal

体积

604.68

Å³

晶胞参数 a

4.9364

晶胞参数 b

4.9364

晶胞参数 c

24.8148

α 角

90.00

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

Pm15AlTl4

15.00 · 75.0%

1.00 · 5.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0092

eV/atom

形成能

-0.1957

eV/atom

校正后总能量

-88.3829

原始总能量

-88.3829

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

34.6658

总磁矩

0.0164

μB

其他信息

原型 ID

AB4C15_2_spg123

分解产物

Pm2Tl PmAl Pm

计算时间

2023-08-15 00:29:53.727991

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: agm006038474).

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 agm006038474
data_agm006038474
_cell_length_a     4.93637
_cell_length_b     4.93637
_cell_length_c     24.81477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       604.67976
_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
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.50000 0.19717 1.00000
  Pm3 Pm 0.50000 0.50000 0.39963 1.00000
  Pm4 Pm 0.50000 0.50000 0.60037 1.00000
  Pm5 Pm 0.50000 0.50000 0.80283 1.00000
  Pm6 Pm 0.50000 0.00000 0.09582 1.00000
  Pm7 Pm 0.50000 0.00000 0.29861 1.00000
  Pm8 Pm 0.50000 0.00000 0.50000 1.00000
  Pm9 Pm 0.50000 0.00000 0.70139 1.00000
  Pm10 Pm 0.50000 0.00000 0.90418 1.00000
  Pm11 Pm 0.00000 0.50000 0.09582 1.00000
  Pm12 Pm 0.00000 0.50000 0.29861 1.00000
  Pm13 Pm 0.00000 0.50000 0.50000 1.00000
  Pm14 Pm 0.00000 0.50000 0.70139 1.00000
  Pm15 Pm 0.00000 0.50000 0.90418 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.19826 1.00000
  Tl2 Tl 0.00000 0.00000 0.39921 1.00000
  Tl3 Tl 0.00000 0.00000 0.60079 1.00000
  Tl4 Tl 0.00000 0.00000 0.80174 1.00000

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