PmSm2Tm3

Alexandria ALEX

Alex-ID: agm003409059 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

PmSm2Tm3

Alex-ID

agm003409059

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

390.53

Å³

晶胞参数 a

3.4984

晶胞参数 b

9.0479

晶胞参数 c

12.9144

α 角

78.12

β 角

82.22

γ 角

78.85

组成

元素组成（原子分数）

组成信息

化学式

PmSm2Tm3

2.00 · 16.7%

4.00 · 33.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.1435

eV/atom

形成能

0.1200

eV/atom

校正后总能量

-53.7846

原始总能量

-53.7846

电子结构

间接带隙

0.0000

直接带隙

0.0159

费米能级态密度

19.2927

总磁矩

0.0003

μB

其他信息

原型 ID

AB2C3_1038_spg12

分解产物

SmTm15 Sm2Tm7 Pm2Sm3Tm

计算时间

2022-02-13 22:54:33.973372

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: agm003409059).

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 agm003409059
data_agm003409059
_cell_length_a     3.49844
_cell_length_b     9.04787
_cell_length_c     12.91443
_cell_angle_alpha  78.11792
_cell_angle_beta   82.21555
_cell_angle_gamma  78.85286
_cell_volume       390.52756
_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 0.43784 0.47987 0.64444 1.00000
  Pm2 Pm 0.56216 0.52013 0.35556 1.00000
  Sm1 Sm 0.81912 0.47876 0.88301 1.00000
  Sm2 Sm 0.18088 0.52124 0.11699 1.00000
  Sm3 Sm 0.65644 0.15476 0.53235 1.00000
  Sm4 Sm 0.34356 0.84524 0.46765 1.00000
  Tm1 Tm 0.03985 0.12757 0.79273 1.00000
  Tm2 Tm 0.96015 0.87243 0.20727 1.00000
  Tm3 Tm 0.59868 0.82883 0.97381 1.00000
  Tm4 Tm 0.40132 0.17117 0.02619 1.00000
  Tm5 Tm 0.73688 0.81843 0.70781 1.00000
  Tm6 Tm 0.26312 0.18157 0.29219 1.00000

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