Pm2Tm12Th

Alexandria ALEX

Alex-ID: agm005808934 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Pm2Tm12Th

Alex-ID

agm005808934

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

934.72

Å³

晶胞参数 a

6.5792

晶胞参数 b

6.5792

晶胞参数 c

24.4443

α 角

83.29

β 角

96.71

γ 角

64.85

组成

元素组成（原子分数）

组成信息

化学式

Pm2Tm12Th

4.00 · 13.3%

24.00 · 80.0%

2.00 · 6.7%

能量与稳定性

凸包上方能量

0.1085

eV/atom

形成能

0.1013

eV/atom

校正后总能量

-138.1237

原始总能量

-138.1237

电子结构

间接带隙

0.0000

直接带隙

0.0114

费米能级态密度

48.3542

总磁矩

0.0005

μB

其他信息

原型 ID

AB2C12_75_spg65

分解产物

PmTm8 Tm2Th PmTm2

计算时间

2023-07-17 18:52:45.632325

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: agm005808934).

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 agm005808934
data_agm005808934
_cell_length_a     6.57916
_cell_length_b     6.57916
_cell_length_c     24.44428
_cell_angle_alpha  83.28748
_cell_angle_beta   96.71269
_cell_angle_gamma  64.84859
_cell_volume       934.72385
_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 0.46002 0.03999 0.28061 1.00000
  Pm2 Pm 0.95998 0.54002 0.28061 1.00000
  Pm3 Pm 0.03998 0.46001 0.71939 1.00000
  Pm4 Pm 0.54002 0.95998 0.71939 1.00000
  Tm1 Tm 0.60563 0.39440 0.80810 1.00000
  Tm2 Tm 0.10560 0.89437 0.80810 1.00000
  Tm3 Tm 0.64834 0.85166 0.86545 1.00000
  Tm4 Tm 0.45044 0.54954 0.93350 1.00000
  Tm5 Tm 0.99724 0.00279 0.33046 1.00000
  Tm6 Tm 0.04956 0.95046 0.06650 1.00000
  Tm7 Tm 0.66652 0.33344 0.55493 1.00000
  Tm8 Tm 0.49721 0.50276 0.33046 1.00000
  Tm9 Tm 0.14835 0.35165 0.86544 1.00000
  Tm10 Tm 0.85166 0.64834 0.13455 1.00000
  Tm11 Tm 0.17968 0.32031 0.57210 1.00000
  Tm12 Tm 0.83348 0.16656 0.44507 1.00000
  Tm13 Tm 0.00279 0.99724 0.66954 1.00000
  Tm14 Tm 0.32032 0.17969 0.42790 1.00000
  Tm15 Tm 0.35165 0.14835 0.13456 1.00000
  Tm16 Tm 0.82029 0.67972 0.42790 1.00000
  Tm17 Tm 0.67971 0.82028 0.57210 1.00000
  Tm18 Tm 0.89437 0.10560 0.19190 1.00000
  Tm19 Tm 0.16655 0.83347 0.55493 1.00000
  Tm20 Tm 0.50276 0.49721 0.66954 1.00000
  Tm21 Tm 0.95046 0.04955 0.93350 1.00000
  Tm22 Tm 0.39440 0.60563 0.19190 1.00000
  Tm23 Tm 0.33345 0.66653 0.44507 1.00000
  Tm24 Tm 0.54954 0.45045 0.06650 1.00000
  Th1 Th 0.50001 0.99999 0.00001 1.00000
  Th2 Th 0.99999 0.50001 0.99999 1.00000

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