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Pm2TaSiN5

Alexandria ALEX

Alex-ID: agm005151815 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Pm2TaSiN5
Alex-ID
agm005151815
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
232.24
ų
晶胞参数 a
3.1974
Å
晶胞参数 b
7.3730
Å
晶胞参数 c
10.0913
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.52
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2TaSiN5
Pm
4.00 · 22.2%
Ta
2.00 · 11.1%
Si
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0238
eV/atom
形成能
-1.4507
eV/atom
校正后总能量
-159.1906
eV
原始总能量
-159.1906
eV

电子结构

间接带隙
0.6913
eV
直接带隙
0.8051
eV
费米能级态密度
-0.1539
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_217_spg36

分解产物

Pm3(TaN3)2 PmN N2 Si3N4

计算时间

2023-01-16 22:25:13.550997

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: agm005151815).

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 agm005151815
data_agm005151815
_cell_length_a     3.19738
_cell_length_b     7.37301
_cell_length_c     10.09131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.52291
_cell_volume       232.23619
_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 0.87651 0.75301 0.81349 1.00000
  Pm2 Pm 0.11025 0.22049 0.68576 1.00000
  Pm3 Pm 0.12349 0.24699 0.31349 1.00000
  Pm4 Pm 0.88975 0.77951 0.18576 1.00000
  Ta1 Ta 0.78599 0.57198 0.52263 1.00000
  Ta2 Ta 0.21401 0.42802 0.02263 1.00000
  Si1 Si 0.55267 0.10533 0.94212 1.00000
  Si2 Si 0.44733 0.89467 0.44212 1.00000
  N1 N 0.34627 0.69253 0.00341 1.00000
  N2 N 0.67446 0.34893 0.88644 1.00000
  N3 N 0.49904 0.99808 0.78895 1.00000
  N4 N 0.29175 0.58350 0.65632 1.00000
  N5 N 0.95820 0.91641 0.52486 1.00000
  N6 N 0.65373 0.30747 0.50341 1.00000
  N7 N 0.32554 0.65107 0.38644 1.00000
  N8 N 0.50096 0.00192 0.28895 1.00000
  N9 N 0.70825 0.41650 0.15632 1.00000
  N10 N 0.04180 0.08359 0.02486 1.00000
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