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Nd5Te2Br3O10

Alexandria ALEX

Alex-ID: agm009484595 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Nd5Te2Br3O10
Alex-ID
agm009484595
元素数
4
位点数
20
空间群
C2/m (#12)
晶系
monoclinic
体积
388.47
ų
晶胞参数 a
7.0431
Å
晶胞参数 b
7.0431
Å
晶胞参数 c
10.5640
Å
α 角
91.69
°
β 角
88.31
°
γ 角
132.12
°

组成

元素组成（原子分数）
组成信息
化学式
Nd5Te2Br3O10
Nd
5.00 · 25.0%
Te
2.00 · 10.0%
Br
3.00 · 15.0%
O
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.8755
eV/atom
校正后总能量
-142.2561
eV
原始总能量
-135.2332
eV

电子结构

间接带隙
3.3869
eV
直接带隙
3.5095
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C5D10_7_spg12

分解产物

Nd5Te2Br3O10

计算时间

2025-02-02 13:05:37

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: agm009484595).

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 agm009484595
data_agm009484595
_cell_length_a     7.04308
_cell_length_b     7.04308
_cell_length_c     10.56402
_cell_angle_alpha  91.69060
_cell_angle_beta   88.30940
_cell_angle_gamma  132.12325
_cell_volume       388.47113
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.79304 0.20696 0.89916 1.00000
  Nd3 Nd 0.20696 0.79304 0.10084 1.00000
  Nd4 Nd 0.89370 0.10630 0.22449 1.00000
  Nd5 Nd 0.10630 0.89370 0.77551 1.00000
  Te1 Te 0.57912 0.42088 0.31738 1.00000
  Te2 Te 0.42088 0.57912 0.68262 1.00000
  Br1 Br 0.00000 0.00000 0.50000 1.00000
  Br2 Br 0.67183 0.32817 0.64189 1.00000
  Br3 Br 0.32817 0.67183 0.35811 1.00000
  O1 O 0.39433 0.10011 0.94334 1.00000
  O2 O 0.10011 0.39433 0.05666 1.00000
  O3 O 0.60567 0.89989 0.05666 1.00000
  O4 O 0.89989 0.60567 0.94334 1.00000
  O5 O 0.71923 0.28077 0.26758 1.00000
  O6 O 0.28077 0.71923 0.73242 1.00000
  O7 O 0.69549 0.78912 0.80268 1.00000
  O8 O 0.78912 0.69549 0.19732 1.00000
  O9 O 0.30451 0.21088 0.19732 1.00000
  O10 O 0.21088 0.30451 0.80268 1.00000
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