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ErTm12C7

Alexandria ALEX

Alex-ID: agm005807275 · 空间群: R-3 (#148)

基础信息

化学式
ErTm12C7
Alex-ID
agm005807275
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
414.91
ų
晶胞参数 a
7.9768
Å
晶胞参数 b
7.9768
Å
晶胞参数 c
7.9768
Å
α 角
107.66
°
β 角
107.66
°
γ 角
107.66
°

组成

元素组成(原子分数)
组成信息
化学式
ErTm12C7
Er
1.00 · 5.0%
Tm
12.00 · 60.0%
C
7.00 · 35.0%

能量与稳定性

凸包上方能量
0.0384
eV/atom
形成能
-0.3059
eV/atom
校正后总能量
-128.9071
eV
原始总能量
-128.9071
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
15.1909
总磁矩
0.0172
μB

其他信息

原型 ID

AB7C12_30_spg148

分解产物

ErTmC Tm2C Tm3C4

计算时间

2023-07-15 14:22:36.707105

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: agm005807275).

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 agm005807275
data_agm005807275
_cell_length_a     7.97683
_cell_length_b     7.97683
_cell_length_c     7.97683
_cell_angle_alpha  107.65549
_cell_angle_beta   107.65550
_cell_angle_gamma  107.65549
_cell_volume       414.91458
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.92956 0.30912 0.78565 1.00000
  Tm2 Tm 0.69088 0.21435 0.07044 1.00000
  Tm3 Tm 0.44318 0.15923 0.37427 1.00000
  Tm4 Tm 0.84077 0.62573 0.55682 1.00000
  Tm5 Tm 0.21435 0.07044 0.69088 1.00000
  Tm6 Tm 0.62573 0.55682 0.84077 1.00000
  Tm7 Tm 0.37427 0.44318 0.15923 1.00000
  Tm8 Tm 0.78565 0.92956 0.30912 1.00000
  Tm9 Tm 0.15923 0.37427 0.44318 1.00000
  Tm10 Tm 0.55682 0.84077 0.62573 1.00000
  Tm11 Tm 0.30912 0.78565 0.92956 1.00000
  Tm12 Tm 0.07044 0.69088 0.21435 1.00000
  C1 C 0.95953 0.64547 0.88363 1.00000
  C2 C 0.35453 0.11637 0.04047 1.00000
  C3 C 0.11637 0.04047 0.35453 1.00000
  C4 C 0.50000 0.50000 0.50000 1.00000
  C5 C 0.88363 0.95953 0.64547 1.00000
  C6 C 0.64547 0.88363 0.95953 1.00000
  C7 C 0.04047 0.35453 0.11637 1.00000
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