导航

HEAS Data Platform · 材料科学计算数据库

NdTcGe2Ir

Alexandria ALEX

Alex-ID: agm005016869 · 空间群: I-4m2 (#119)

Alexandria Database API

基础信息

化学式
NdTcGe2Ir
Alex-ID
agm005016869
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
94.31
ų
晶胞参数 a
4.3110
Å
晶胞参数 b
4.3110
Å
晶胞参数 c
5.9200
Å
α 角
111.35
°
β 角
111.35
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
NdTcGe2Ir
Nd
1.00 · 20.0%
Tc
1.00 · 20.0%
Ge
2.00 · 40.0%
Ir
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0234
eV/atom
形成能
-0.6274
eV/atom
校正后总能量
-36.3709
eV
原始总能量
-36.3708
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
2.8932
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_49_spg119

分解产物

Nd(Tc2Ge)2 NdGe2Ir Nd(GeIr)2

计算时间

2022-07-04 07:04:17.600363

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: agm005016869).

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 agm005016869
data_agm005016869
_cell_length_a     4.31096
_cell_length_b     4.31096
_cell_length_c     5.92002
_cell_angle_alpha  111.35218
_cell_angle_beta   111.35218
_cell_angle_gamma  90.00000
_cell_volume       94.31349
_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 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.62987 0.62987 0.25975 1.00000
  Ge2 Ge 0.37013 0.37013 0.74025 1.00000
  Ir1 Ir 0.25000 0.75000 0.50000 1.00000
获取直接链接