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Sm12Tl3N5

Alexandria ALEX

Alex-ID: agm001827136 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Sm12Tl3N5
Alex-ID
agm001827136
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,068.59
ų
晶胞参数 a
13.9027
Å
晶胞参数 b
13.9027
Å
晶胞参数 c
13.9027
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Sm12Tl3N5
Tl
12.00 · 15.0%
Sm
48.00 · 60.0%
N
20.00 · 25.0%

能量与稳定性

凸包上方能量
0.2071
eV/atom
形成能
-0.8309
eV/atom
校正后总能量
-480.6435
eV
原始总能量
-480.6435
eV

电子结构

间接带隙
0.0347
eV
直接带隙
0.0347
eV
费米能级态密度
67.7655
总磁矩
0.0003
μB

其他信息

原型 ID

A3B5C12_1_spg230

分解产物

Sm6N5 Sm3TlN Sm

计算时间

2022-03-11 21:00:21.289244

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: agm001827136).

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 agm001827136
data_agm001827136
_cell_length_a     13.90268
_cell_length_b     13.90268
_cell_length_c     13.90268
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2068.58704
_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
  Tl1 Tl 0.75000 0.37500 0.12500 1.00000
  Tl2 Tl 0.87500 0.75000 0.12500 1.00000
  Tl3 Tl 0.37500 0.75000 0.62500 1.00000
  Tl4 Tl 0.25000 0.12500 0.37500 1.00000
  Tl5 Tl 0.87500 0.12500 0.25000 1.00000
  Tl6 Tl 0.37500 0.62500 0.25000 1.00000
  Tl7 Tl 0.62500 0.37500 0.75000 1.00000
  Tl8 Tl 0.12500 0.87500 0.75000 1.00000
  Tl9 Tl 0.75000 0.87500 0.62500 1.00000
  Tl10 Tl 0.62500 0.25000 0.37500 1.00000
  Tl11 Tl 0.12500 0.25000 0.87500 1.00000
  Tl12 Tl 0.25000 0.62500 0.87500 1.00000
  Sm1 Sm 0.69701 0.10949 0.01193 1.00000
  Sm2 Sm 0.31493 0.51193 0.40245 1.00000
  Sm3 Sm 0.98807 0.39051 0.30299 1.00000
  Sm4 Sm 0.51193 0.19701 0.10949 1.00000
  Sm5 Sm 0.58752 0.69701 0.68507 1.00000
  Sm6 Sm 0.98807 0.59755 0.18507 1.00000
  Sm7 Sm 0.31493 0.80299 0.41248 1.00000
  Sm8 Sm 0.09755 0.91248 0.10949 1.00000
  Sm9 Sm 0.59755 0.98807 0.68507 1.00000
  Sm10 Sm 0.69701 0.58752 0.18507 1.00000
  Sm11 Sm 0.80299 0.48807 0.39051 1.00000
  Sm12 Sm 0.81493 0.90245 0.01193 1.00000
  Sm13 Sm 0.10949 0.69701 0.51193 1.00000
  Sm14 Sm 0.39051 0.40245 0.08752 1.00000
  Sm15 Sm 0.08752 0.90245 0.39051 1.00000
  Sm16 Sm 0.41248 0.10949 0.59755 1.00000
  Sm17 Sm 0.08752 0.18507 0.19701 1.00000
  Sm18 Sm 0.48807 0.68507 0.09755 1.00000
  Sm19 Sm 0.81493 0.91248 0.30299 1.00000
  Sm20 Sm 0.10949 0.41248 0.09755 1.00000
  Sm21 Sm 0.39051 0.98807 0.80299 1.00000
  Sm22 Sm 0.59755 0.60949 0.41248 1.00000
  Sm23 Sm 0.90245 0.81493 0.51193 1.00000
  Sm24 Sm 0.80299 0.31493 0.91248 1.00000
  Sm25 Sm 0.40245 0.39051 0.58752 1.00000
  Sm26 Sm 0.09755 0.18507 0.48807 1.00000
  Sm27 Sm 0.19701 0.68507 0.08752 1.00000
  Sm28 Sm 0.18507 0.08752 0.69701 1.00000
  Sm29 Sm 0.60949 0.01193 0.19701 1.00000
  Sm30 Sm 0.89051 0.58752 0.90245 1.00000
  Sm31 Sm 0.51193 0.31493 0.90245 1.00000
  Sm32 Sm 0.58752 0.89051 0.40245 1.00000
  Sm33 Sm 0.91248 0.81493 0.80299 1.00000
  Sm34 Sm 0.91248 0.09755 0.60949 1.00000
  Sm35 Sm 0.89051 0.30299 0.48807 1.00000
  Sm36 Sm 0.18507 0.09755 0.98807 1.00000
  Sm37 Sm 0.60949 0.59755 0.91248 1.00000
  Sm38 Sm 0.40245 0.01193 0.31493 1.00000
  Sm39 Sm 0.30299 0.41248 0.81493 1.00000
  Sm40 Sm 0.19701 0.51193 0.60949 1.00000
  Sm41 Sm 0.90245 0.08752 0.89051 1.00000
  Sm42 Sm 0.68507 0.19701 0.58752 1.00000
  Sm43 Sm 0.48807 0.80299 0.89051 1.00000
  Sm44 Sm 0.01193 0.40245 0.81493 1.00000
  Sm45 Sm 0.41248 0.30299 0.31493 1.00000
  Sm46 Sm 0.01193 0.60949 0.69701 1.00000
  Sm47 Sm 0.68507 0.48807 0.59755 1.00000
  Sm48 Sm 0.30299 0.89051 0.98807 1.00000
  N1 N 0.12500 0.37500 0.25000 1.00000
  N2 N 0.00000 0.50000 0.00000 1.00000
  N3 N 0.00000 0.00000 0.00000 1.00000
  N4 N 0.37500 0.25000 0.12500 1.00000
  N5 N 0.50000 0.00000 0.50000 1.00000
  N6 N 0.50000 0.50000 0.00000 1.00000
  N7 N 0.12500 0.75000 0.37500 1.00000
  N8 N 0.75000 0.12500 0.87500 1.00000
  N9 N 0.75000 0.62500 0.37500 1.00000
  N10 N 0.37500 0.12500 0.75000 1.00000
  N11 N 0.62500 0.87500 0.25000 1.00000
  N12 N 0.50000 0.50000 0.50000 1.00000
  N13 N 0.50000 0.00000 0.00000 1.00000
  N14 N 0.00000 0.00000 0.50000 1.00000
  N15 N 0.25000 0.37500 0.62500 1.00000
  N16 N 0.25000 0.87500 0.12500 1.00000
  N17 N 0.00000 0.50000 0.50000 1.00000
  N18 N 0.87500 0.25000 0.62500 1.00000
  N19 N 0.62500 0.75000 0.87500 1.00000
  N20 N 0.87500 0.62500 0.75000 1.00000
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