Pm7RuS5

Alexandria ALEX

Alex-ID: agm006074530 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Pm7RuS5

Alex-ID

agm006074530

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

639.59

Å³

晶胞参数 a

3.9727

晶胞参数 b

6.9287

晶胞参数 c

24.2544

α 角

90.02

β 角

90.00

γ 角

106.66

组成

元素组成（原子分数）

组成信息

化学式

Pm7RuS5

14.00 · 53.8%

2.00 · 7.7%

10.00 · 38.5%

能量与稳定性

凸包上方能量

0.0344

eV/atom

形成能

-1.8373

eV/atom

校正后总能量

-174.1058

原始总能量

-167.4712

电子结构

间接带隙

0.0000

直接带隙

0.0077

费米能级态密度

18.7211

总磁矩

0.0001

μB

其他信息

原型 ID

AB5C7_117_spg36

分解产物

PmRu2 Pm5Ru2 PmS

计算时间

2023-08-08 02:52:26.948050

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: agm006074530).

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 agm006074530
data_agm006074530
_cell_length_a     3.97271
_cell_length_b     6.92869
_cell_length_c     24.25437
_cell_angle_alpha  90.02217
_cell_angle_beta   90.00000
_cell_angle_gamma  106.65960
_cell_volume       639.59392
_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 0.45945 0.91891 0.24997 1.00000
  Pm2 Pm 0.54106 0.08211 0.74998 1.00000
  Pm3 Pm 0.63968 0.27935 0.03583 1.00000
  Pm4 Pm 0.36140 0.72280 0.96425 1.00000
  Pm5 Pm 0.36095 0.72190 0.53580 1.00000
  Pm6 Pm 0.63920 0.27839 0.46427 1.00000
  Pm7 Pm 0.19780 0.39559 0.17928 1.00000
  Pm8 Pm 0.80315 0.60631 0.82069 1.00000
  Pm9 Pm 0.80295 0.60589 0.67932 1.00000
  Pm10 Pm 0.19719 0.39438 0.32067 1.00000
  Pm11 Pm 0.91203 0.82406 0.10939 1.00000
  Pm12 Pm 0.08919 0.17839 0.89028 1.00000
  Pm13 Pm 0.08880 0.17760 0.60951 1.00000
  Pm14 Pm 0.91115 0.82230 0.39018 1.00000
  Ru1 Ru 0.80992 0.61984 0.25051 1.00000
  Ru2 Ru 0.19059 0.38118 0.75014 1.00000
  S1 S 0.00064 0.00128 0.99990 1.00000
  S2 S 0.72500 0.45000 0.92816 1.00000
  S3 S 0.27603 0.55206 0.07186 1.00000
  S4 S 0.55168 0.10336 0.35799 1.00000
  S5 S 0.44847 0.89694 0.64205 1.00000
  S6 S 0.99998 0.99997 0.49991 1.00000
  S7 S 0.27549 0.55098 0.42816 1.00000
  S8 S 0.72467 0.44934 0.57187 1.00000
  S9 S 0.44871 0.89741 0.85795 1.00000
  S10 S 0.55225 0.10450 0.14208 1.00000

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