YTh9MgO20

Alexandria ALEX

Alex-ID: agm005279977 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

YTh9MgO20

Alex-ID

agm005279977

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

451.12

Å³

晶胞参数 a

8.0102

晶胞参数 b

19.9850

晶胞参数 c

10.5626

α 角

19.06

β 角

55.55

γ 角

60.10

组成

元素组成（原子分数）

组成信息

化学式

YTh9MgO20

1.00 · 3.2%

9.00 · 29.0%

1.00 · 3.2%

20.00 · 64.5%

能量与稳定性

凸包上方能量

0.1591

eV/atom

形成能

-4.0641

eV/atom

校正后总能量

-300.0107

原始总能量

-285.9649

电子结构

间接带隙

0.5276

直接带隙

0.6195

费米能级态密度

-0.2783

总磁矩

1.0058

μB

其他信息

原型 ID

ABC9D20_2_spg1

分解产物

Y2O3 ThO2 Mg MgO

计算时间

2024-10-07 03:03:11

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: agm005279977).

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 agm005279977
data_agm005279977
_cell_length_a     8.01019
_cell_length_b     19.98500
_cell_length_c     10.56257
_cell_angle_alpha  19.05636
_cell_angle_beta   55.55153
_cell_angle_gamma  60.10436
_cell_volume       451.11613
_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
  Y1 Y 0.99394 0.00270 0.99899 1.00000
  Th1 Th 0.01300 0.17086 0.04822 1.00000
  Th2 Th 0.50375 0.99988 0.99676 1.00000
  Th3 Th 0.99307 0.40560 0.99075 1.00000
  Th4 Th 0.50361 0.20135 0.99462 1.00000
  Th5 Th 0.00871 0.59907 0.97811 1.00000
  Th6 Th 0.48851 0.39082 0.02203 1.00000
  Th7 Th 0.01407 0.82502 0.96702 1.00000
  Th8 Th 0.49477 0.60256 0.99709 1.00000
  Th9 Th 0.49173 0.80137 0.00423 1.00000
  Mg1 Mg 0.80380 0.51430 0.45775 1.00000
  O1 O 0.12167 0.14898 0.25188 1.00000
  O2 O 0.11969 0.34656 0.25796 1.00000
  O3 O 0.63038 0.13798 0.27247 1.00000
  O4 O 0.37471 0.04984 0.75143 1.00000
  O5 O 0.12099 0.54256 0.26735 1.00000
  O6 O 0.61948 0.35228 0.24587 1.00000
  O7 O 0.37393 0.24140 0.76504 1.00000
  O8 O 0.12173 0.75973 0.23746 1.00000
  O9 O 0.87267 0.05842 0.73742 1.00000
  O10 O 0.12219 0.94768 0.25199 1.00000
  O11 O 0.62086 0.55143 0.24100 1.00000
  O12 O 0.34888 0.44681 0.76661 1.00000
  O13 O 0.87154 0.26404 0.73457 1.00000
  O14 O 0.37184 0.65002 0.74772 1.00000
  O15 O 0.63023 0.75361 0.24244 1.00000
  O16 O 0.62400 0.95055 0.25205 1.00000
  O17 O 0.87279 0.45462 0.73274 1.00000
  O18 O 0.37141 0.85480 0.74563 1.00000
  O19 O 0.87261 0.64877 0.74844 1.00000
  O20 O 0.87944 0.82638 0.79434 1.00000

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