Ac(Y6Tm)2

Alexandria ALEX

Alex-ID: agm005774526 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ac(Y6Tm)2

Alex-ID

agm005774526

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

996.36

Å³

晶胞参数 a

6.6565

晶胞参数 b

6.6565

晶胞参数 c

25.2963

α 角

83.38

β 角

83.38

γ 角

114.52

组成

元素组成（原子分数）

组成信息

化学式

Ac(Y6Tm)2

2.00 · 6.7%

24.00 · 80.0%

4.00 · 13.3%

能量与稳定性

凸包上方能量

0.1229

eV/atom

形成能

0.1173

eV/atom

校正后总能量

-177.6972

原始总能量

-177.6972

电子结构

间接带隙

0.0000

直接带隙

0.0101

费米能级态密度

47.0539

总磁矩

0.0002

μB

其他信息

原型 ID

AB2C12_72_spg12

分解产物

Y15Tm Y5Tm Ac

计算时间

2023-07-18 18:51:14.660173

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: agm005774526).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005774526
data_agm005774526
_cell_length_a     6.65653
_cell_length_b     6.65653
_cell_length_c     25.29630
_cell_angle_alpha  83.37741
_cell_angle_beta   83.37741
_cell_angle_gamma  114.51559
_cell_volume       996.36257
_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
  Ac1 Ac 0.49747 0.99747 0.00364 1.00000
  Ac2 Ac 0.00253 0.50253 0.99636 1.00000
  Y1 Y 0.41236 0.39588 0.79568 1.00000
  Y2 Y 0.89588 0.91236 0.79568 1.00000
  Y3 Y 0.55950 0.55995 0.92167 1.00000
  Y4 Y 0.11071 0.61071 0.85348 1.00000
  Y5 Y 0.02038 0.97872 0.33129 1.00000
  Y6 Y 0.38929 0.88929 0.14652 1.00000
  Y7 Y 0.80905 0.30905 0.59498 1.00000
  Y8 Y 0.47872 0.52038 0.33129 1.00000
  Y9 Y 0.05995 0.05950 0.92167 1.00000
  Y10 Y 0.94050 0.94005 0.07833 1.00000
  Y11 Y 0.32300 0.35055 0.55465 1.00000
  Y12 Y 0.69095 0.19095 0.40502 1.00000
  Y13 Y 0.02128 0.97962 0.66871 1.00000
  Y14 Y 0.17700 0.14945 0.44535 1.00000
  Y15 Y 0.44005 0.44050 0.07833 1.00000
  Y16 Y 0.64945 0.67700 0.44535 1.00000
  Y17 Y 0.85055 0.82300 0.55465 1.00000
  Y18 Y 0.08764 0.10412 0.20432 1.00000
  Y19 Y 0.36328 0.86328 0.56090 1.00000
  Y20 Y 0.47962 0.52128 0.66871 1.00000
  Y21 Y 0.60405 0.10405 0.86281 1.00000
  Y22 Y 0.60412 0.58764 0.20432 1.00000
  Y23 Y 0.13672 0.63672 0.43909 1.00000
  Y24 Y 0.89595 0.39595 0.13719 1.00000
  Tm1 Tm 0.55877 0.05877 0.27032 1.00000
  Tm2 Tm 0.03328 0.53328 0.27028 1.00000
  Tm3 Tm 0.94123 0.44123 0.72968 1.00000
  Tm4 Tm 0.46672 0.96672 0.72972 1.00000

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