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Ac4TlGeN

Alexandria ALEX

Alex-ID: agm005048839 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ac4TlGeN
Alex-ID
agm005048839
元素数
4
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
462.93
ų
晶胞参数 a
7.2253
Å
晶胞参数 b
7.2629
Å
晶胞参数 c
9.5326
Å
α 角
90.00
°
β 角
112.27
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ac4TlGeN
Ac
8.00 · 57.1%
Tl
2.00 · 14.3%
Ge
2.00 · 14.3%
N
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.0593
eV/atom
形成能
-0.6761
eV/atom
校正后总能量
-72.2055
eV
原始总能量
-72.2055
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0179
eV
费米能级态密度
6.2560
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_44_spg63

分解产物

AcTl Ac3TlN Ac4Ge3 AcN

计算时间

2022-07-15 18:35:09.409509

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: agm005048839).

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 agm005048839
data_agm005048839
_cell_length_a     7.22531
_cell_length_b     7.26293
_cell_length_c     9.53260
_cell_angle_alpha  90.00000
_cell_angle_beta   112.27047
_cell_angle_gamma  90.00000
_cell_volume       462.92629
_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 0.93742 0.25000 0.87484 1.00000
  Ac2 Ac 0.41792 0.75000 0.83583 1.00000
  Ac3 Ac 0.06258 0.75000 0.12516 1.00000
  Ac4 Ac 0.58208 0.25000 0.16417 1.00000
  Ac5 Ac 0.50000 0.50000 0.50000 1.00000
  Ac6 Ac 0.00000 0.00000 0.50000 1.00000
  Ac7 Ac 0.50000 0.00000 0.50000 1.00000
  Ac8 Ac 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.61101 0.75000 0.22202 1.00000
  Tl2 Tl 0.38899 0.25000 0.77798 1.00000
  Ge1 Ge 0.11658 0.25000 0.23316 1.00000
  Ge2 Ge 0.88342 0.75000 0.76684 1.00000
  N1 N 0.27568 0.75000 0.55137 1.00000
  N2 N 0.72432 0.25000 0.44863 1.00000
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