导航

HEAS Data Platform · 材料科学计算数据库

NdThF7

Alexandria ALEX

Alex-ID: agm024123520 · 空间群: P2_1 (#4)

基础信息

化学式
NdThF7
Alex-ID
agm024123520
元素数
3
位点数
18
空间群
P2_1 (#4)
晶系
monoclinic
体积
349.53
ų
晶胞参数 a
6.5043
Å
晶胞参数 b
6.2531
Å
晶胞参数 c
8.8250
Å
α 角
90.00
°
β 角
103.14
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NdThF7
Nd
2.00 · 11.1%
Th
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0426
eV/atom
形成能
-4.4464
eV/atom
校正后总能量
-124.3121
eV
原始总能量
-124.3121
eV

电子结构

间接带隙
6.4155
eV
直接带隙
6.4164
eV
费米能级态密度
0.0000
总磁矩
0.1548
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

ThF4 NdF3

计算时间

2025-02-02 02:02:32

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: agm024123520).

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 agm024123520
data_agm024123520
_cell_length_a     6.50426
_cell_length_b     6.25306
_cell_length_c     8.82502
_cell_angle_alpha  90.00000
_cell_angle_beta   103.13924
_cell_angle_gamma  90.00000
_cell_volume       349.53079
_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 0.64886 0.29773 0.18552 1.00000
  Nd2 Nd 0.35114 0.79773 0.81448 1.00000
  Th1 Th 0.81670 0.29561 0.72621 1.00000
  Th2 Th 0.18330 0.79561 0.27379 1.00000
  F1 F 0.49568 0.05713 0.99480 1.00000
  F2 F 0.50432 0.55713 0.00520 1.00000
  F3 F 0.91604 0.56189 0.25638 1.00000
  F4 F 0.08396 0.06189 0.74362 1.00000
  F5 F 0.92660 0.04294 0.25474 1.00000
  F6 F 0.07340 0.54294 0.74526 1.00000
  F7 F 0.43263 0.04985 0.29145 1.00000
  F8 F 0.56737 0.54985 0.70855 1.00000
  F9 F 0.76849 0.29964 0.46760 1.00000
  F10 F 0.23151 0.79964 0.53240 1.00000
  F11 F 0.85950 0.30079 0.98499 1.00000
  F12 F 0.14050 0.80079 0.01501 1.00000
  F13 F 0.40844 0.51804 0.28953 1.00000
  F14 F 0.59156 0.01804 0.71047 1.00000
获取直接链接