Sr3CeTm2Mn2(CuO7)2

Alexandria ALEX

Alex-ID: agm010477381 · 空间群: P4mm (#99)

Alexandria Database API

基础信息

化学式

Sr3CeTm2Mn2(CuO7)2

Alex-ID

agm010477381

元素数

位点数

空间群

P4mm (#99)

晶系

tetragonal

体积

298.41

Å³

晶胞参数 a

3.8310

晶胞参数 b

3.8310

晶胞参数 c

20.3324

α 角

90.00

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

Sr3CeTm2Mn2(CuO7)2

3.00 · 12.5%

1.00 · 4.2%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0551

eV/atom

形成能

-2.7521

eV/atom

校正后总能量

-182.0705

原始总能量

-168.8768

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.5336

总磁矩

6.2871

μB

其他信息

原型 ID

AB2C2D2E3F14_1_spg99

分解产物

Sr(CuO2)2 TmMnO3 Sr4Mn2CuO9 CeO2 Tm2O3 CuO

计算时间

2024-05-27 20:50:03.541143

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: agm010477381).

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 agm010477381
data_agm010477381
_cell_length_a     3.83098
_cell_length_b     3.83098
_cell_length_c     20.33238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       298.40634
_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
  Sr1 Sr 0.50000 0.50000 0.74730 1.00000
  Sr2 Sr 0.00000 0.00000 0.24702 1.00000
  Sr3 Sr 0.50000 0.50000 0.56380 1.00000
  Ce1 Ce 0.00000 0.00000 0.05939 1.00000
  Tm1 Tm 0.00000 0.00000 0.43372 1.00000
  Tm2 Tm 0.50000 0.50000 0.93481 1.00000
  Mn1 Mn 0.00000 0.00000 0.65222 1.00000
  Mn2 Mn 0.50000 0.50000 0.35141 1.00000
  Cu1 Cu 0.00000 0.00000 0.84799 1.00000
  Cu2 Cu 0.50000 0.50000 0.15161 1.00000
  O1 O 0.00000 0.00000 0.74497 1.00000
  O2 O 0.50000 0.50000 0.25794 1.00000
  O3 O 0.50000 0.00000 0.64878 1.00000
  O4 O 0.00000 0.50000 0.64878 1.00000
  O5 O 0.00000 0.50000 0.36072 1.00000
  O6 O 0.50000 0.00000 0.36072 1.00000
  O7 O 0.00000 0.00000 0.53902 1.00000
  O8 O 0.50000 0.50000 0.44711 1.00000
  O9 O 0.50000 0.00000 0.99914 1.00000
  O10 O 0.00000 0.50000 0.99914 1.00000
  O11 O 0.50000 0.00000 0.86400 1.00000
  O12 O 0.00000 0.50000 0.86400 1.00000
  O13 O 0.00000 0.50000 0.13821 1.00000
  O14 O 0.50000 0.00000 0.13821 1.00000

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