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PuTa2CrC4

Alexandria ALEX

Alex-ID: agm004780922 · 空间群: Cmcm (#63)

基础信息

化学式
PuTa2CrC4
Alex-ID
agm004780922
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
194.57
ų
晶胞参数 a
3.2004
Å
晶胞参数 b
5.7799
Å
晶胞参数 c
10.9463
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.07
°

组成

元素组成(原子分数)
组成信息
化学式
PuTa2CrC4
Pu
2.00 · 12.5%
Ta
4.00 · 25.0%
Cr
2.00 · 12.5%
C
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0487
eV/atom
形成能
-0.3149
eV/atom
校正后总能量
-174.1512
eV
原始总能量
-174.1512
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
16.6137
总磁矩
9.6745
μB

其他信息

原型 ID

ABC2D4_403_spg63

分解产物

PuTa2C3 C Cr3C2

计算时间

2023-01-21 22:19:47.705211

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: agm004780922).

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 agm004780922
data_agm004780922
_cell_length_a     3.20042
_cell_length_b     5.77992
_cell_length_c     10.94633
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.07272
_cell_volume       194.57242
_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
  Pu1 Pu 0.10089 0.20179 0.75000 1.00000
  Pu2 Pu 0.89911 0.79821 0.25000 1.00000
  Ta1 Ta 0.37026 0.74053 0.54289 1.00000
  Ta2 Ta 0.62974 0.25947 0.04289 1.00000
  Ta3 Ta 0.62974 0.25947 0.45711 1.00000
  Ta4 Ta 0.37026 0.74053 0.95711 1.00000
  Cr1 Cr 0.83651 0.67302 0.75000 1.00000
  Cr2 Cr 0.16349 0.32698 0.25000 1.00000
  C1 C 0.26500 0.52999 0.11699 1.00000
  C2 C 0.73500 0.47001 0.61699 1.00000
  C3 C 0.73500 0.47001 0.88301 1.00000
  C4 C 0.26500 0.52999 0.38301 1.00000
  C5 C 0.00000 0.00000 0.50000 1.00000
  C6 C 0.00000 0.00000 0.00000 1.00000
  C7 C 0.43246 0.86493 0.75000 1.00000
  C8 C 0.56754 0.13507 0.25000 1.00000
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