TiCrCd(P2O7)2

Alexandria ALEX

Alex-ID: agm011035709 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

TiCrCd(P2O7)2

Alex-ID

agm011035709

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

291.98

Å³

晶胞参数 a

4.9535

晶胞参数 b

7.2965

晶胞参数 c

8.6666

α 角

96.09

β 角

87.28

γ 角

110.37

组成

元素组成（原子分数）

组成信息

化学式

TiCrCd(P2O7)2

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0535

eV/atom

形成能

-2.6372

eV/atom

校正后总能量

-164.8783

原始总能量

-153.0332

电子结构

间接带隙

0.8071

直接带隙

0.8075

费米能级态密度

-0.2639

总磁矩

4.0000

μB

其他信息

原型 ID

ABCD4E14_13_spg1

分解产物

CrCdP2O7 TiP2O7

计算时间

2024-04-23 08:24:15.403692

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: agm011035709).

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 agm011035709
data_agm011035709
_cell_length_a     4.95346
_cell_length_b     7.29650
_cell_length_c     8.66657
_cell_angle_alpha  96.08592
_cell_angle_beta   87.27906
_cell_angle_gamma  110.36602
_cell_volume       291.98047
_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
  Ti1 Ti 0.80162 0.30069 0.47879 1.00000
  Cr1 Cr 0.21442 0.70486 0.02289 1.00000
  Cd1 Cd 0.54172 0.82233 0.63703 1.00000
  P1 P 0.61947 0.48150 0.81686 1.00000
  P2 P 0.78970 0.90498 0.23349 1.00000
  P3 P 0.21235 0.10159 0.68667 1.00000
  P4 P 0.41867 0.51473 0.32147 1.00000
  O1 O 0.92412 0.12396 0.64901 1.00000
  O2 O 0.85438 0.10340 0.33517 1.00000
  O3 O 0.82237 0.51001 0.94640 1.00000
  O4 O 0.76183 0.48026 0.65322 1.00000
  O5 O 0.64820 0.41718 0.33956 1.00000
  O6 O 0.41978 0.12683 0.54364 1.00000
  O7 O 0.37163 0.26643 0.82181 1.00000
  O8 O 0.59173 0.75226 0.36616 1.00000
  O9 O 0.60487 0.89277 0.09818 1.00000
  O10 O 0.45222 0.62650 0.82437 1.00000
  O11 O 0.29014 0.47818 0.16548 1.00000
  O12 O 0.20825 0.47449 0.46409 1.00000
  O13 O 0.16442 0.90216 0.74389 1.00000
  O14 O 0.05195 0.84837 0.20191 1.00000

获取直接链接