Ce2MgTe2(SO7)2

Alexandria ALEX

Alex-ID: agm010696046 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ce2MgTe2(SO7)2

Alex-ID

agm010696046

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

319.75

Å³

晶胞参数 a

5.5016

晶胞参数 b

8.0438

晶胞参数 c

8.3675

α 角

114.44

β 角

107.60

γ 角

87.73

组成

元素组成（原子分数）

组成信息

化学式

Ce2MgTe2(SO7)2

2.00 · 9.5%

1.00 · 4.8%

2.00 · 9.5%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0140

eV/atom

形成能

-2.5392

eV/atom

校正后总能量

-150.7377

原始总能量

-139.5787

电子结构

间接带隙

0.1449

直接带隙

0.1560

费米能级态密度

9.4154

总磁矩

-2.0004

μB

其他信息

原型 ID

AB2C2D2E14_1_spg2

分解产物

CeO2 TeO2 Ce2(SO4)3 MgSO4 Te

计算时间

2025-01-30 10:24:26

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: agm010696046).

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 agm010696046
data_agm010696046
_cell_length_a     5.50158
_cell_length_b     8.04384
_cell_length_c     8.36754
_cell_angle_alpha  114.44477
_cell_angle_beta   107.60274
_cell_angle_gamma  87.72731
_cell_volume       319.75486
_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
  Ce1 Ce 0.11368 0.25412 0.98309 1.00000
  Ce2 Ce 0.88632 0.74588 0.01691 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.53293 0.25926 0.65198 1.00000
  Te2 Te 0.46707 0.74074 0.34802 1.00000
  S1 S 0.80053 0.24662 0.25038 1.00000
  S2 S 0.19947 0.75338 0.74962 1.00000
  O1 O 0.98006 0.39268 0.27166 1.00000
  O2 O 0.01994 0.60732 0.72834 1.00000
  O3 O 0.87523 0.20677 0.41498 1.00000
  O4 O 0.12477 0.79323 0.58502 1.00000
  O5 O 0.53451 0.30029 0.21872 1.00000
  O6 O 0.46549 0.69971 0.78128 1.00000
  O7 O 0.81525 0.07953 0.08159 1.00000
  O8 O 0.18475 0.92047 0.91841 1.00000
  O9 O 0.75369 0.42229 0.88982 1.00000
  O10 O 0.24631 0.57771 0.11018 1.00000
  O11 O 0.28344 0.18967 0.73395 1.00000
  O12 O 0.71656 0.81033 0.26605 1.00000
  O13 O 0.75359 0.07062 0.65707 1.00000
  O14 O 0.24641 0.92938 0.34293 1.00000

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