PmPuBrN2

Alexandria ALEX

Alex-ID: agm005010354 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

PmPuBrN2

Alex-ID

agm005010354

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

220.80

Å³

晶胞参数 a

4.1431

晶胞参数 b

7.1361

晶胞参数 c

7.8847

α 角

108.71

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

PmPuBrN2

2.00 · 20.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.0183

eV/atom

形成能

-1.6041

eV/atom

校正后总能量

-89.3621

原始总能量

-89.3621

电子结构

间接带隙

0.0000

直接带隙

0.0405

费米能级态密度

12.5122

总磁矩

8.0000

μB

其他信息

原型 ID

ABCD2_1656_spg11

分解产物

Pm2PuN3 Pu2BrN2 Pm2Br3N Pu2N3

计算时间

2022-07-04 17:29:01.371827

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: agm005010354).

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

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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 agm005010354
data_agm005010354
_cell_length_a     4.14309
_cell_length_b     7.13611
_cell_length_c     7.88472
_cell_angle_alpha  108.70955
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       220.79743
_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 0.65922 0.92240 1.00000
  Pm2 Pm 0.75000 0.34078 0.07760 1.00000
  Pu1 Pu 0.25000 0.64951 0.42069 1.00000
  Pu2 Pu 0.75000 0.35049 0.57931 1.00000
  Br1 Br 0.25000 0.02778 0.77522 1.00000
  Br2 Br 0.75000 0.97222 0.22478 1.00000
  N1 N 0.75000 0.53619 0.40193 1.00000
  N2 N 0.25000 0.46381 0.59807 1.00000
  N3 N 0.75000 0.50074 0.85950 1.00000
  N4 N 0.25000 0.49926 0.14050 1.00000

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