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Pm3AuCCl

Alexandria ALEX

Alex-ID: agm005039645 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
Pm3AuCCl
Alex-ID
agm005039645
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
287.70
ų
晶胞参数 a
3.8952
Å
晶胞参数 b
9.8815
Å
晶胞参数 c
7.4879
Å
α 角
93.44
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm3AuCCl
Pm
6.00 · 50.0%
Au
2.00 · 16.7%
C
2.00 · 16.7%
Cl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1742
eV/atom
形成能
-0.9002
eV/atom
校正后总能量
-66.8168
eV
原始总能量
-66.8168
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0547
eV
费米能级态密度
11.0183
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_416_spg11

分解产物

Pm2CCl PmAu

计算时间

2022-07-05 15:15:02.474588

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: agm005039645).

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 agm005039645
data_agm005039645
_cell_length_a     3.89524
_cell_length_b     9.88154
_cell_length_c     7.48786
_cell_angle_alpha  93.43900
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.69590
_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 0.25000 0.79798 0.37039 1.00000
  Pm2 Pm 0.75000 0.80014 0.93600 1.00000
  Pm3 Pm 0.75000 0.51087 0.18836 1.00000
  Pm4 Pm 0.75000 0.20202 0.62961 1.00000
  Pm5 Pm 0.25000 0.48913 0.81164 1.00000
  Pm6 Pm 0.25000 0.19986 0.06400 1.00000
  Au1 Au 0.75000 0.62953 0.57246 1.00000
  Au2 Au 0.25000 0.37047 0.42754 1.00000
  C1 C 0.25000 0.68307 0.07200 1.00000
  C2 C 0.75000 0.31693 0.92800 1.00000
  Cl1 Cl 0.25000 0.99601 0.74168 1.00000
  Cl2 Cl 0.75000 0.00399 0.25832 1.00000
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