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NdTh2BeN4

Alexandria ALEX

Alex-ID: agm004782575 · 空间群: Cmcm (#63)

基础信息

化学式
NdTh2BeN4
Alex-ID
agm004782575
元素数
4
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
246.74
ų
晶胞参数 a
3.5949
Å
晶胞参数 b
6.1641
Å
晶胞参数 c
11.6408
Å
α 角
90.00
°
β 角
90.00
°
γ 角
106.95
°

组成

元素组成(原子分数)
组成信息
化学式
NdTh2BeN4
Nd
2.00 · 12.5%
Th
4.00 · 25.0%
Be
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1373
eV/atom
形成能
-1.5043
eV/atom
校正后总能量
-134.3750
eV
原始总能量
-134.3750
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.4779
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_403_spg63

分解产物

NdThN2 Th3N4 Be3N2

计算时间

2022-07-13 10:06:55.753875

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: agm004782575).

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 agm004782575
data_agm004782575
_cell_length_a     3.59488
_cell_length_b     6.16409
_cell_length_c     11.64080
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.95367
_cell_volume       246.73964
_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
  Nd1 Nd 0.09763 0.19527 0.75000 1.00000
  Nd2 Nd 0.90237 0.80473 0.25000 1.00000
  Th1 Th 0.36858 0.73716 0.55865 1.00000
  Th2 Th 0.63142 0.26284 0.05865 1.00000
  Th3 Th 0.63142 0.26284 0.44135 1.00000
  Th4 Th 0.36858 0.73716 0.94135 1.00000
  Be1 Be 0.80260 0.60520 0.75000 1.00000
  Be2 Be 0.19740 0.39480 0.25000 1.00000
  N1 N 0.26969 0.53938 0.12996 1.00000
  N2 N 0.73031 0.46062 0.62996 1.00000
  N3 N 0.73031 0.46062 0.87004 1.00000
  N4 N 0.26969 0.53938 0.37004 1.00000
  N5 N 0.00000 0.00000 0.50000 1.00000
  N6 N 0.00000 0.00000 0.00000 1.00000
  N7 N 0.42891 0.85781 0.75000 1.00000
  N8 N 0.57109 0.14219 0.25000 1.00000
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