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Ca2YAgO5

Alexandria ALEX

Alex-ID: agm005231979 · 空间群: Cc (#9)

基础信息

化学式
Ca2YAgO5
Alex-ID
agm005231979
元素数
4
位点数
18
空间群
Cc (#9)
晶系
monoclinic
体积
273.21
ų
晶胞参数 a
7.8505
Å
晶胞参数 b
7.8505
Å
晶胞参数 c
6.7233
Å
α 角
74.35
°
β 角
74.35
°
γ 角
43.56
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2YAgO5
Ca
4.00 · 22.2%
Y
2.00 · 11.1%
Ag
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1234
eV/atom
形成能
-2.6050
eV/atom
校正后总能量
-123.1095
eV
原始总能量
-116.0866
eV

电子结构

间接带隙
1.0605
eV
直接带隙
1.1631
eV
费米能级态密度
-0.0383
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_422_spg9

分解产物

Ca(AgO2)2 CaO Y2O3

计算时间

2023-05-07 18:49:34.364299

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: agm005231979).

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 agm005231979
data_agm005231979
_cell_length_a     7.85051
_cell_length_b     7.85051
_cell_length_c     6.72333
_cell_angle_alpha  74.34853
_cell_angle_beta   74.34853
_cell_angle_gamma  43.55764
_cell_volume       273.21478
_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 0.58710 0.11411 0.79754 1.00000
  Ca2 Ca 0.87238 0.42211 0.67413 1.00000
  Ca3 Ca 0.42211 0.87238 0.17413 1.00000
  Ca4 Ca 0.11411 0.58710 0.29754 1.00000
  Y1 Y 0.21121 0.82360 0.82840 1.00000
  Y2 Y 0.82360 0.21121 0.32840 1.00000
  Ag1 Ag 0.48730 0.00354 0.48037 1.00000
  Ag2 Ag 0.00354 0.48730 0.98037 1.00000
  O1 O 0.11740 0.88699 0.16862 1.00000
  O2 O 0.88699 0.11740 0.66862 1.00000
  O3 O 0.49550 0.27127 0.43125 1.00000
  O4 O 0.49264 0.72191 0.54262 1.00000
  O5 O 0.27127 0.49550 0.93125 1.00000
  O6 O 0.72191 0.49264 0.04262 1.00000
  O7 O 0.14491 0.24392 0.35828 1.00000
  O8 O 0.76512 0.82176 0.09239 1.00000
  O9 O 0.82176 0.76512 0.59239 1.00000
  O10 O 0.24392 0.14491 0.85828 1.00000
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