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CaTiAl(P2O7)2

Alexandria ALEX

Alex-ID: agm011034591 · 空间群: P1 (#1)

基础信息

化学式
CaTiAl(P2O7)2
Alex-ID
agm011034591
元素数
5
位点数
21
空间群
P1 (#1)
晶系
triclinic
体积
267.54
ų
晶胞参数 a
4.9015
Å
晶胞参数 b
7.0489
Å
晶胞参数 c
8.2140
Å
α 角
91.38
°
β 角
90.50
°
γ 角
109.41
°

组成

元素组成(原子分数)
组成信息
化学式
CaTiAl(P2O7)2
Ca
1.00 · 4.8%
Ti
1.00 · 4.8%
Al
1.00 · 4.8%
P
4.00 · 19.0%
O
14.00 · 66.7%

能量与稳定性

凸包上方能量
0.0761
eV/atom
形成能
-2.9828
eV/atom
校正后总能量
-167.3352
eV
原始总能量
-157.5031
eV

电子结构

间接带隙
0.1633
eV
直接带隙
0.1684
eV
费米能级态密度
3.5659
总磁矩
1.0000
μB

其他信息

原型 ID

ABCD4E14_10_spg1

分解产物

Ca2P2O7 CaTi4(PO4)6 TiP2O7 AlPO4 P

计算时间

2024-04-08 11:52:12

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: agm011034591).

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 agm011034591
data_agm011034591
_cell_length_a     4.90147
_cell_length_b     7.04886
_cell_length_c     8.21403
_cell_angle_alpha  91.38156
_cell_angle_beta   90.50263
_cell_angle_gamma  109.41449
_cell_volume       267.53548
_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 0.53621 0.80161 0.61764 1.00000
  Ti1 Ti 0.79486 0.29253 0.48408 1.00000
  Al1 Al 0.22105 0.72318 0.00699 1.00000
  P1 P 0.61694 0.48430 0.82875 1.00000
  P2 P 0.80439 0.91695 0.20733 1.00000
  P3 P 0.22977 0.08621 0.72726 1.00000
  P4 P 0.40033 0.51843 0.30768 1.00000
  O1 O 0.94831 0.11864 0.67573 1.00000
  O2 O 0.88274 0.10587 0.31532 1.00000
  O3 O 0.85690 0.53474 0.95375 1.00000
  O4 O 0.72298 0.50175 0.65121 1.00000
  O5 O 0.56885 0.37168 0.31937 1.00000
  O6 O 0.41851 0.08855 0.57621 1.00000
  O7 O 0.41391 0.25581 0.85621 1.00000
  O8 O 0.63542 0.74348 0.34364 1.00000
  O9 O 0.58796 0.90284 0.07052 1.00000
  O10 O 0.41673 0.61269 0.84173 1.00000
  O11 O 0.26138 0.52170 0.14494 1.00000
  O12 O 0.19794 0.50332 0.45523 1.00000
  O13 O 0.18381 0.88681 0.81186 1.00000
  O14 O 0.06484 0.86239 0.15463 1.00000
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