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Ac2La(NdTe2)3

Alexandria ALEX

Alex-ID: agm033459318 · 空间群: C2/m (#12)

基础信息

化学式
Ac2La(NdTe2)3
Alex-ID
agm033459318
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
410.84
ų
晶胞参数 a
10.2560
Å
晶胞参数 b
10.2560
Å
晶胞参数 c
9.1882
Å
α 角
77.20
°
β 角
102.80
°
γ 角
154.12
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2La(NdTe2)3
Ac
2.00 · 16.7%
La
1.00 · 8.3%
Nd
3.00 · 25.0%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0116
eV/atom
形成能
-1.4729
eV/atom
校正后总能量
-63.9860
eV
原始总能量
-63.9860
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
7.6575
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

AcLa4Te5 Ac3LaTe4 NdTe

计算时间

2025-04-01 22:29:18

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: agm033459318).

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 agm033459318
data_agm033459318
_cell_length_a     10.25596
_cell_length_b     10.25596
_cell_length_c     9.18823
_cell_angle_alpha  77.19514
_cell_angle_beta   102.80486
_cell_angle_gamma  154.11683
_cell_volume       410.84269
_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
  Ac1 Ac 0.16565 0.83435 0.33261 1.00000
  Ac2 Ac 0.83435 0.16565 0.66739 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.16798 0.83202 0.83566 1.00000
  Nd3 Nd 0.83202 0.16798 0.16434 1.00000
  Te1 Te 0.66713 0.33287 0.07464 1.00000
  Te2 Te 0.33614 0.66386 0.40779 1.00000
  Te3 Te 0.33287 0.66713 0.92536 1.00000
  Te4 Te 0.00406 0.99594 0.74869 1.00000
  Te5 Te 0.99594 0.00406 0.25131 1.00000
  Te6 Te 0.66386 0.33614 0.59221 1.00000
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