Ca4Y3TmV2(CuO5)4

Alexandria ALEX

Alex-ID: agm010282129 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Ca4Y3TmV2(CuO5)4

Alex-ID

agm010282129

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

404.59

Å³

晶胞参数 a

14.1766

晶胞参数 b

14.1766

晶胞参数 c

5.3915

α 角

90.00

β 角

90.00

γ 角

158.08

组成

元素组成（原子分数）

组成信息

化学式

Ca4Y3TmV2(CuO5)4

4.00 · 11.8%

3.00 · 8.8%

1.00 · 2.9%

2.00 · 5.9%

4.00 · 11.8%

20.00 · 58.8%

能量与稳定性

凸包上方能量

0.1511

eV/atom

形成能

-2.6375

eV/atom

校正后总能量

-255.5842

原始总能量

-238.1744

电子结构

间接带隙

0.0000

直接带隙

0.0010

费米能级态密度

19.8179

总磁矩

0.0507

μB

其他信息

原型 ID

AB2C3D4E4F20_0_spg38

分解产物

Y(CuO2)2 Ca(CuO2)2 Ca3V2O8 Tm2O3 CaCu3O4 Y2O3

计算时间

2024-06-24 11:36:45.747998

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: agm010282129).

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 agm010282129
data_agm010282129
_cell_length_a     14.17663
_cell_length_b     14.17663
_cell_length_c     5.39146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.07524
_cell_volume       404.58850
_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
  Ca1 Ca 0.07718 0.92282 0.00000 1.00000
  Ca2 Ca 0.58050 0.41950 0.50000 1.00000
  Ca3 Ca 0.42047 0.57953 0.50000 1.00000
  Ca4 Ca 0.92072 0.07928 0.00000 1.00000
  Y1 Y 0.20731 0.79269 0.00000 1.00000
  Y2 Y 0.79170 0.20830 0.00000 1.00000
  Y3 Y 0.29167 0.70833 0.50000 1.00000
  Tm1 Tm 0.70861 0.29139 0.50000 1.00000
  V1 V 0.50012 0.49988 0.00000 1.00000
  V2 V 0.00012 0.99988 0.50000 1.00000
  Cu1 Cu 0.14063 0.85937 0.50000 1.00000
  Cu2 Cu 0.64063 0.35937 0.00000 1.00000
  Cu3 Cu 0.35945 0.64055 0.00000 1.00000
  Cu4 Cu 0.85941 0.14059 0.50000 1.00000
  O1 O 0.99746 0.49882 0.74817 1.00000
  O2 O 0.50118 0.00254 0.25183 1.00000
  O3 O 0.50118 0.00254 0.74817 1.00000
  O4 O 0.99746 0.49882 0.25183 1.00000
  O5 O 0.89351 0.60269 0.74811 1.00000
  O6 O 0.39731 0.10649 0.25189 1.00000
  O7 O 0.39731 0.10649 0.74811 1.00000
  O8 O 0.89351 0.60269 0.25189 1.00000
  O9 O 0.60502 0.89477 0.74998 1.00000
  O10 O 0.10523 0.39498 0.25002 1.00000
  O11 O 0.10523 0.39498 0.74998 1.00000
  O12 O 0.60502 0.89477 0.25002 1.00000
  O13 O 0.06666 0.93334 0.50000 1.00000
  O14 O 0.56667 0.43333 0.00000 1.00000
  O15 O 0.43375 0.56625 0.00000 1.00000
  O16 O 0.93373 0.06627 0.50000 1.00000
  O17 O 0.75091 0.75030 0.75060 1.00000
  O18 O 0.24970 0.24909 0.24940 1.00000
  O19 O 0.75091 0.75030 0.24940 1.00000
  O20 O 0.24970 0.24909 0.75060 1.00000

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