Ca2NdGeSe4Br3

Alexandria ALEX

Alex-ID: agm011190686 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

Ca2NdGeSe4Br3

Alex-ID

agm011190686

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

608.97

Å³

晶胞参数 a

10.0885

晶胞参数 b

6.6737

晶胞参数 c

10.3545

α 角

90.00

β 角

119.13

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ca2NdGeSe4Br3

4.00 · 18.2%

2.00 · 9.1%

8.00 · 36.4%

6.00 · 27.3%

能量与稳定性

凸包上方能量

0.0314

eV/atom

形成能

-1.4951

eV/atom

校正后总能量

-97.6426

原始总能量

-97.6426

电子结构

间接带隙

1.6724

直接带隙

1.8566

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D3E4_10_spg36

分解产物

Nd10Se19 GeSe CaSe GeSe2 CaBr2

计算时间

2025-03-02 07:20:56

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: agm011190686).

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 agm011190686
data_agm011190686
_cell_length_a     10.08853
_cell_length_b     6.67370
_cell_length_c     10.35449
_cell_angle_alpha  90.00000
_cell_angle_beta   119.12912
_cell_angle_gamma  90.00000
_cell_volume       608.97393
_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 0.70122 0.42266 0.32989 1.00000
  Ca2 Ca 0.12823 0.42272 0.32957 1.00000
  Ca3 Ca 0.29878 0.92266 0.67011 1.00000
  Ca4 Ca 0.87177 0.92272 0.67043 1.00000
  Nd1 Nd 0.69283 0.42865 0.88669 1.00000
  Nd2 Nd 0.30717 0.92865 0.11331 1.00000
  Ge1 Ge 0.16128 0.50580 0.82223 1.00000
  Ge2 Ge 0.83872 0.00580 0.17777 1.00000
  Se1 Se 0.16433 0.14369 0.82844 1.00000
  Se2 Se 0.83567 0.64369 0.17156 1.00000
  Se3 Se 0.96366 0.15620 0.05586 1.00000
  Se4 Se 0.59173 0.15575 0.05629 1.00000
  Se5 Se 0.96161 0.13575 0.42342 1.00000
  Se6 Se 0.03634 0.65620 0.94414 1.00000
  Se7 Se 0.40827 0.65575 0.94371 1.00000
  Se8 Se 0.03839 0.63575 0.57658 1.00000
  Br1 Br 0.38543 0.32487 0.63153 1.00000
  Br2 Br 0.74619 0.32498 0.63196 1.00000
  Br3 Br 0.37583 0.32869 0.25185 1.00000
  Br4 Br 0.61457 0.82487 0.36847 1.00000
  Br5 Br 0.25381 0.82498 0.36804 1.00000
  Br6 Br 0.62417 0.82869 0.74815 1.00000

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