Pm3RhO

Alexandria ALEX

Alex-ID: agm003710366 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Pm3RhO

Alex-ID

agm003710366

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

530.32

Å³

晶胞参数 a

7.0558

晶胞参数 b

8.7672

晶胞参数 c

8.7672

α 角

86.30

β 角

81.63

γ 角

81.63

组成

元素组成（原子分数）

组成信息

化学式

Pm3RhO

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0656

eV/atom

形成能

-1.5638

eV/atom

校正后总能量

-137.5216

原始总能量

-134.7124

电子结构

间接带隙

0.0000

直接带隙

0.0125

费米能级态密度

11.5684

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_115_spg15

分解产物

Pm7Rh3 Pm2O3

计算时间

2022-04-16 12:57:37.233319

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: agm003710366).

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 agm003710366
data_agm003710366
_cell_length_a     7.05579
_cell_length_b     8.76720
_cell_length_c     8.76720
_cell_angle_alpha  86.30419
_cell_angle_beta   81.62877
_cell_angle_gamma  81.62877
_cell_volume       530.32124
_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 0.63232 0.78705 0.97553 1.00000
  Pm2 Pm 0.86768 0.02447 0.21295 1.00000
  Pm3 Pm 0.36768 0.21295 0.02447 1.00000
  Pm4 Pm 0.13232 0.97553 0.78705 1.00000
  Pm5 Pm 0.87562 0.38067 0.86797 1.00000
  Pm6 Pm 0.62438 0.13203 0.61933 1.00000
  Pm7 Pm 0.12438 0.61933 0.13203 1.00000
  Pm8 Pm 0.37562 0.86797 0.38067 1.00000
  Pm9 Pm 0.39777 0.57335 0.70398 1.00000
  Pm10 Pm 0.10223 0.29602 0.42665 1.00000
  Pm11 Pm 0.60223 0.42665 0.29602 1.00000
  Pm12 Pm 0.89777 0.70398 0.57335 1.00000
  Rh1 Rh 0.25000 0.91379 0.08621 1.00000
  Rh2 Rh 0.75000 0.08621 0.91379 1.00000
  Rh3 Rh 0.25000 0.28363 0.71637 1.00000
  Rh4 Rh 0.75000 0.71637 0.28363 1.00000
  O1 O 0.69485 0.60544 0.77458 1.00000
  O2 O 0.80515 0.22542 0.39456 1.00000
  O3 O 0.30515 0.39456 0.22542 1.00000
  O4 O 0.19485 0.77458 0.60544 1.00000

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