GaCu2Sn(PO5)2

Alexandria ALEX

Alex-ID: agm011132007 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

GaCu2Sn(PO5)2

Alex-ID

agm011132007

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

428.27

Å³

晶胞参数 a

11.1690

晶胞参数 b

5.7070

晶胞参数 c

6.7423

α 角

85.21

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

GaCu2Sn(PO5)2

2.00 · 6.3%

4.00 · 12.5%

2.00 · 6.3%

4.00 · 12.5%

20.00 · 62.5%

能量与稳定性

凸包上方能量

0.0976

eV/atom

形成能

-2.0345

eV/atom

校正后总能量

-216.6115

原始总能量

-202.5657

电子结构

间接带隙

0.1604

直接带隙

0.1803

费米能级态密度

4.0367

总磁矩

2.0291

μB

其他信息

原型 ID

ABC2D2E10_38_spg4

分解产物

SnP2O7 CuO GaPO4 SnO2 Cu

计算时间

2024-05-30 17:50:22.206323

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: agm011132007).

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 agm011132007
data_agm011132007
_cell_length_a     11.16897
_cell_length_b     5.70703
_cell_length_c     6.74232
_cell_angle_alpha  85.21468
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       428.26840
_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
  Ga1 Ga 0.33090 0.66522 0.21113 1.00000
  Ga2 Ga 0.83090 0.33478 0.78887 1.00000
  Cu1 Cu 0.39142 0.18429 0.49240 1.00000
  Cu2 Cu 0.89142 0.81571 0.50760 1.00000
  Cu3 Cu 0.65045 0.30397 0.46012 1.00000
  Cu4 Cu 0.15045 0.69603 0.53988 1.00000
  Sn1 Sn 0.65087 0.83142 0.75653 1.00000
  Sn2 Sn 0.15087 0.16858 0.24347 1.00000
  P1 P 0.58984 0.76631 0.24873 1.00000
  P2 P 0.08984 0.23369 0.75127 1.00000
  P3 P 0.40167 0.70981 0.74768 1.00000
  P4 P 0.90167 0.29019 0.25232 1.00000
  O1 O 0.65992 0.85388 0.05947 1.00000
  O2 O 0.15992 0.14612 0.94053 1.00000
  O3 O 0.32218 0.68913 0.93190 1.00000
  O4 O 0.82218 0.31087 0.06810 1.00000
  O5 O 0.57429 0.49643 0.26572 1.00000
  O6 O 0.07429 0.50357 0.73428 1.00000
  O7 O 0.45270 0.96926 0.69945 1.00000
  O8 O 0.95270 0.03074 0.30055 1.00000
  O9 O 0.30867 0.34211 0.26857 1.00000
  O10 O 0.80867 0.65789 0.73143 1.00000
  O11 O 0.69555 0.17004 0.71451 1.00000
  O12 O 0.19555 0.82996 0.28549 1.00000
  O13 O 0.65766 0.86436 0.42734 1.00000
  O14 O 0.15766 0.13564 0.57266 1.00000
  O15 O 0.33074 0.61704 0.57482 1.00000
  O16 O 0.83074 0.38296 0.42518 1.00000
  O17 O 0.45991 0.86978 0.24276 1.00000
  O18 O 0.95991 0.13022 0.75724 1.00000
  O19 O 0.52328 0.56964 0.77822 1.00000
  O20 O 0.02328 0.43036 0.22178 1.00000

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