导航

HEAS Data Platform · 材料科学计算数据库

Nd3ThC8

Alexandria ALEX

Alex-ID: agm005972001 · 空间群: I-42m (#121)

基础信息

化学式
Nd3ThC8
Alex-ID
agm005972001
元素数
3
位点数
12
空间群
I-42m (#121)
晶系
tetragonal
体积
205.16
ų
晶胞参数 a
6.4488
Å
晶胞参数 b
6.4485
Å
晶胞参数 c
6.4515
Å
α 角
67.77
°
β 角
75.88
°
γ 角
112.21
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3ThC8
Nd
3.00 · 25.0%
Th
1.00 · 8.3%
C
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.3669
eV/atom
形成能
0.2009
eV/atom
校正后总能量
-93.1201
eV
原始总能量
-93.1201
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
5.1881
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_135_spg121

分解产物

ThC2 C Nd2C3

计算时间

2023-09-07 20:10:50.136708

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: agm005972001).

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 agm005972001
data_agm005972001
_cell_length_a     6.44884
_cell_length_b     6.44852
_cell_length_c     6.45154
_cell_angle_alpha  67.77392
_cell_angle_beta   75.88135
_cell_angle_gamma  112.20999
_cell_volume       205.16297
_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 0.75079 0.50004 0.74922 1.00000
  Nd2 Nd 0.25075 0.49996 0.24926 1.00000
  Nd3 Nd 0.50003 1.00000 0.50002 1.00000
  Th1 Th 0.99980 1.00000 0.99968 1.00000
  C1 C 0.06986 0.00000 0.61014 1.00000
  C2 C 0.60994 0.67954 0.39024 1.00000
  C3 C 0.93040 0.32046 0.06978 1.00000
  C4 C 0.38959 0.00000 0.93047 1.00000
  C5 C 0.86955 1.00000 0.60174 1.00000
  C6 C 0.60067 0.47025 0.39942 1.00000
  C7 C 0.13043 0.52975 0.86967 1.00000
  C8 C 0.39839 1.00000 0.13053 1.00000
获取直接链接