Pm(HoTm6)2

Alexandria ALEX

Alex-ID: agm005809153 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Pm(HoTm6)2

Alex-ID

agm005809153

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

926.08

Å³

晶胞参数 a

6.6381

晶胞参数 b

6.6381

晶胞参数 c

24.8348

α 角

101.18

β 角

78.82

γ 角

65.12

组成

元素组成（原子分数）

组成信息

化学式

Pm(HoTm6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.0815

eV/atom

形成能

0.0721

eV/atom

校正后总能量

-132.9684

原始总能量

-132.9684

电子结构

间接带隙

0.0000

直接带隙

0.0049

费米能级态密度

49.2318

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C12_80_spg65

分解产物

HoTm5 PmTm2

计算时间

2023-07-17 19:38:32.898038

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: agm005809153).

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 agm005809153
data_agm005809153
_cell_length_a     6.63807
_cell_length_b     6.63807
_cell_length_c     24.83476
_cell_angle_alpha  101.18052
_cell_angle_beta   78.81946
_cell_angle_gamma  65.12013
_cell_volume       926.08433
_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 0.50001 0.99999 0.99998 1.00000
  Pm2 Pm 0.99999 0.50001 0.00002 1.00000
  Ho1 Ho 0.64345 0.85655 0.28600 1.00000
  Ho2 Ho 0.14344 0.35655 0.28604 1.00000
  Ho3 Ho 0.85655 0.64345 0.71400 1.00000
  Ho4 Ho 0.35656 0.14345 0.71396 1.00000
  Tm1 Tm 0.49152 0.50846 0.80567 1.00000
  Tm2 Tm 0.99154 0.00848 0.80567 1.00000
  Tm3 Tm 0.93540 0.56460 0.85051 1.00000
  Tm4 Tm 0.08422 0.91582 0.93159 1.00000
  Tm5 Tm 0.09719 0.90278 0.32298 1.00000
  Tm6 Tm 0.41578 0.58418 0.06841 1.00000
  Tm7 Tm 0.80340 0.19647 0.55694 1.00000
  Tm8 Tm 0.59722 0.40280 0.32298 1.00000
  Tm9 Tm 0.43547 0.06453 0.85047 1.00000
  Tm10 Tm 0.56460 0.93540 0.14949 1.00000
  Tm11 Tm 0.28085 0.21915 0.57492 1.00000
  Tm12 Tm 0.69660 0.30353 0.44306 1.00000
  Tm13 Tm 0.90278 0.09720 0.67702 1.00000
  Tm14 Tm 0.21915 0.28085 0.42508 1.00000
  Tm15 Tm 0.06453 0.43547 0.14953 1.00000
  Tm16 Tm 0.71895 0.78105 0.42514 1.00000
  Tm17 Tm 0.78105 0.71895 0.57486 1.00000
  Tm18 Tm 0.00848 0.99154 0.19433 1.00000
  Tm19 Tm 0.30353 0.69660 0.55694 1.00000
  Tm20 Tm 0.40281 0.59722 0.67702 1.00000
  Tm21 Tm 0.58418 0.41578 0.93159 1.00000
  Tm22 Tm 0.50846 0.49152 0.19433 1.00000
  Tm23 Tm 0.19647 0.80340 0.44306 1.00000
  Tm24 Tm 0.91582 0.08422 0.06841 1.00000

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