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TmZr2Sc3

Alexandria ALEX

Alex-ID: agm005665599 · 空间群: P-1 (#2)

基础信息

化学式
TmZr2Sc3
Alex-ID
agm005665599
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
296.76
ų
晶胞参数 a
6.1618
Å
晶胞参数 b
10.2265
Å
晶胞参数 c
6.5844
Å
α 角
80.81
°
β 角
122.17
°
γ 角
121.14
°

组成

元素组成(原子分数)
组成信息
化学式
TmZr2Sc3
Tm
2.00 · 16.7%
Zr
4.00 · 33.3%
Sc
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0171
eV/atom
形成能
-0.0040
eV/atom
校正后总能量
-81.1731
eV
原始总能量
-81.1731
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
17.1519
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_2233_spg2

分解产物

ZrSc2 Zr3Sc Tm

计算时间

2023-08-24 20:21:02.289681

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: agm005665599).

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 agm005665599
data_agm005665599
_cell_length_a     6.16179
_cell_length_b     10.22648
_cell_length_c     6.58437
_cell_angle_alpha  80.81455
_cell_angle_beta   122.16917
_cell_angle_gamma  121.13592
_cell_volume       296.75853
_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
  Tm1 Tm 0.31541 0.06603 0.26648 1.00000
  Tm2 Tm 0.68459 0.93397 0.73352 1.00000
  Zr1 Zr 0.35598 0.60757 0.40213 1.00000
  Zr2 Zr 0.35879 0.60796 0.90144 1.00000
  Zr3 Zr 0.64121 0.39204 0.09856 1.00000
  Zr4 Zr 0.64402 0.39243 0.59787 1.00000
  Sc1 Sc 0.31829 0.06758 0.76725 1.00000
  Sc2 Sc 0.68171 0.93242 0.23275 1.00000
  Sc3 Sc 0.96716 0.71240 0.92907 1.00000
  Sc4 Sc 0.04200 0.28671 0.57256 1.00000
  Sc5 Sc 0.95800 0.71329 0.42744 1.00000
  Sc6 Sc 0.03284 0.28760 0.07093 1.00000
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