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NdTm3C2

Alexandria ALEX

Alex-ID: agm005698319 · 空间群: R-3m (#166)

基础信息

化学式
NdTm3C2
Alex-ID
agm005698319
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
273.33
ų
晶胞参数 a
12.9439
Å
晶胞参数 b
12.9439
Å
晶胞参数 c
7.4055
Å
α 角
28.98
°
β 角
28.98
°
γ 角
32.18
°

组成

元素组成(原子分数)
组成信息
化学式
NdTm3C2
Nd
2.00 · 16.7%
Tm
6.00 · 50.0%
C
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0307
eV/atom
形成能
-0.2609
eV/atom
校正后总能量
-76.3997
eV
原始总能量
-76.3997
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
8.6079
总磁矩
1.7635
μB

其他信息

原型 ID

AB2C3_243_spg166

分解产物

Tm2C Tm3C4 Nd

计算时间

2023-08-07 09:06:10.496132

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: agm005698319).

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 agm005698319
data_agm005698319
_cell_length_a     12.94390
_cell_length_b     12.94393
_cell_length_c     7.40554
_cell_angle_alpha  28.98104
_cell_angle_beta   28.98106
_cell_angle_gamma  32.18079
_cell_volume       273.33352
_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 0.24858 0.24858 0.25051 1.00000
  Nd2 Nd 0.75142 0.75142 0.74949 1.00000
  Tm1 Tm 0.26123 0.76647 0.73410 1.00000
  Tm2 Tm 0.76647 0.26124 0.73410 1.00000
  Tm3 Tm 0.26144 0.26144 0.74380 1.00000
  Tm4 Tm 0.23353 0.73876 0.26590 1.00000
  Tm5 Tm 0.73877 0.23353 0.26590 1.00000
  Tm6 Tm 0.73856 0.73856 0.25620 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.50000 0.00000 0.00000 1.00000
  C3 C 0.50000 0.50000 0.00000 1.00000
  C4 C 0.00000 0.50000 0.00000 1.00000
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