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PrMn(CuH4)2

Alexandria ALEX

Alex-ID: agm007271102 · 空间群: P-1 (#2)

基础信息

化学式
PrMn(CuH4)2
Alex-ID
agm007271102
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
103.78
ų
晶胞参数 a
4.0855
Å
晶胞参数 b
4.4570
Å
晶胞参数 c
6.4677
Å
α 角
87.89
°
β 角
96.49
°
γ 角
117.50
°

组成

元素组成(原子分数)
组成信息
化学式
PrMn(CuH4)2
Pr
1.00 · 8.3%
Mn
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1523
eV/atom
形成能
-0.1374
eV/atom
校正后总能量
-49.8405
eV
原始总能量
-49.8405
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0164
eV
费米能级态密度
3.3001
总磁矩
1.9608
μB

其他信息

原型 ID

ABC2D8_13_spg5

分解产物

PrMnH6 Cu CuH4

计算时间

2024-02-09 12:58:07

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: agm007271102).

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 agm007271102
data_agm007271102
_cell_length_a     4.08548
_cell_length_b     4.45702
_cell_length_c     6.46775
_cell_angle_alpha  87.89233
_cell_angle_beta   96.49224
_cell_angle_gamma  117.50272
_cell_volume       103.77616
_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
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.71618 0.38960 0.83037 1.00000
  Cu2 Cu 0.28382 0.61040 0.16963 1.00000
  H1 H 0.76110 0.72796 0.17589 1.00000
  H2 H 0.81563 0.24080 0.06925 1.00000
  H3 H 0.31118 0.21296 0.19869 1.00000
  H4 H 0.23890 0.27204 0.82411 1.00000
  H5 H 0.18437 0.75920 0.93075 1.00000
  H6 H 0.68882 0.78704 0.80131 1.00000
  H7 H 0.68665 0.34318 0.57007 1.00000
  H8 H 0.31335 0.65682 0.42993 1.00000
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