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SmPa2RuC4

Alexandria ALEX

Alex-ID: agm004776243 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
SmPa2RuC4
Alex-ID
agm004776243
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
253.71
ų
晶胞参数 a
3.5869
Å
晶胞参数 b
6.1950
Å
晶胞参数 c
11.9288
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.83
°

组成

元素组成（原子分数）
组成信息
化学式
SmPa2RuC4
Sm
2.00 · 12.5%
Pa
4.00 · 25.0%
Ru
2.00 · 12.5%
C
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2320
eV/atom
形成能
-0.1388
eV/atom
校正后总能量
-142.0054
eV
原始总能量
-142.0054
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.3822
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_403_spg63

分解产物

Pa2RuC2 Sm4C5 C

计算时间

2022-07-13 10:56:08.412340

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: agm004776243).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm004776243
data_agm004776243
_cell_length_a     3.58689
_cell_length_b     6.19497
_cell_length_c     11.92878
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.82801
_cell_volume       253.71485
_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
  Sm1 Sm 0.11341 0.22682 0.75000 1.00000
  Sm2 Sm 0.88659 0.77318 0.25000 1.00000
  Pa1 Pa 0.36756 0.73513 0.54425 1.00000
  Pa2 Pa 0.63244 0.26487 0.04425 1.00000
  Pa3 Pa 0.63244 0.26487 0.45575 1.00000
  Pa4 Pa 0.36756 0.73513 0.95575 1.00000
  Ru1 Ru 0.84976 0.69952 0.75000 1.00000
  Ru2 Ru 0.15024 0.30048 0.25000 1.00000
  C1 C 0.26320 0.52639 0.12485 1.00000
  C2 C 0.73680 0.47361 0.62485 1.00000
  C3 C 0.73680 0.47361 0.87515 1.00000
  C4 C 0.26320 0.52639 0.37515 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.43197 0.86394 0.75000 1.00000
  C8 C 0.56803 0.13606 0.25000 1.00000
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