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NaNdTcN3

Alexandria ALEX

Alex-ID: agm005030554 · 空间群: C2/m (#12)

基础信息

化学式
NaNdTcN3
Alex-ID
agm005030554
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
180.95
ų
晶胞参数 a
3.8980
Å
晶胞参数 b
7.1937
Å
晶胞参数 c
7.0271
Å
α 角
106.78
°
β 角
90.00
°
γ 角
105.72
°

组成

元素组成(原子分数)
组成信息
化学式
NaNdTcN3
Na
2.00 · 16.7%
Nd
2.00 · 16.7%
Tc
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2222
eV/atom
形成能
-0.5798
eV/atom
校正后总能量
-87.5871
eV
原始总能量
-87.5871
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0163
eV
费米能级态密度
3.1553
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_608_spg12

分解产物

NaN3 Na3TcN3 NdTcN2 NdN

计算时间

2022-07-07 02:53:22.648758

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: agm005030554).

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 agm005030554
data_agm005030554
_cell_length_a     3.89799
_cell_length_b     7.19372
_cell_length_c     7.02705
_cell_angle_alpha  106.77510
_cell_angle_beta   90.00000
_cell_angle_gamma  105.71961
_cell_volume       180.94959
_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
  Na1 Na 0.36751 0.73502 0.92275 1.00000
  Na2 Na 0.63249 0.26498 0.07725 1.00000
  Nd1 Nd 0.66564 0.33127 0.60412 1.00000
  Nd2 Nd 0.33436 0.66873 0.39588 1.00000
  Tc1 Tc 0.00226 0.00451 0.30957 1.00000
  Tc2 Tc 0.99774 0.99549 0.69043 1.00000
  N1 N 0.86493 0.72986 0.16920 1.00000
  N2 N 0.84545 0.69089 0.64062 1.00000
  N3 N 0.50930 0.01860 0.30993 1.00000
  N4 N 0.15455 0.30911 0.35938 1.00000
  N5 N 0.49070 0.98140 0.69007 1.00000
  N6 N 0.13507 0.27014 0.83080 1.00000
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