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PmZr(WN3)2

Alexandria ALEX

Alex-ID: agm014938539 · 空间群: C2/c (#15)

基础信息

化学式
PmZr(WN3)2
Alex-ID
agm014938539
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
321.19
ų
晶胞参数 a
6.4253
Å
晶胞参数 b
7.5187
Å
晶胞参数 c
7.5200
Å
α 角
79.89
°
β 角
70.30
°
γ 角
70.28
°

组成

元素组成(原子分数)
组成信息
化学式
PmZr(WN3)2
Pm
2.00 · 10.0%
Zr
2.00 · 10.0%
W
4.00 · 20.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0883
eV/atom
形成能
-1.0682
eV/atom
校正后总能量
-195.2045
eV
原始总能量
-195.2045
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
7.1637
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_13_spg15

分解产物

Zr3WN6 W2N3 PmWN3

计算时间

2025-01-21 06:59:07

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: agm014938539).

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 agm014938539
data_agm014938539
_cell_length_a     6.42532
_cell_length_b     7.51874
_cell_length_c     7.52005
_cell_angle_alpha  79.88543
_cell_angle_beta   70.29841
_cell_angle_gamma  70.28108
_cell_volume       321.18622
_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 0.75002 0.89729 0.10274 1.00000
  Pm2 Pm 0.24998 0.10271 0.89726 1.00000
  Zr1 Zr 0.75004 0.27017 0.72975 1.00000
  Zr2 Zr 0.24996 0.72983 0.27025 1.00000
  W1 W 0.67380 0.37246 0.21734 1.00000
  W2 W 0.82620 0.78257 0.62753 1.00000
  W3 W 0.32620 0.62754 0.78266 1.00000
  W4 W 0.17380 0.21743 0.37247 1.00000
  N1 N 0.81804 0.22481 0.00469 1.00000
  N2 N 0.68200 0.99526 0.77513 1.00000
  N3 N 0.18196 0.77519 0.99531 1.00000
  N4 N 0.31800 0.00474 0.22487 1.00000
  N5 N 0.63603 0.62298 0.14765 1.00000
  N6 N 0.86394 0.85222 0.37703 1.00000
  N7 N 0.36397 0.37702 0.85235 1.00000
  N8 N 0.13606 0.14778 0.62297 1.00000
  N9 N 0.84944 0.30748 0.39624 1.00000
  N10 N 0.65056 0.60370 0.69254 1.00000
  N11 N 0.15056 0.69252 0.60376 1.00000
  N12 N 0.34944 0.39630 0.30746 1.00000
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