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NdMn2(TlSe2)3

Alexandria ALEX

Alex-ID: agm004638017 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
NdMn2(TlSe2)3
Alex-ID
agm004638017
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
316.59
ų
晶胞参数 a
6.8702
Å
晶胞参数 b
6.8702
Å
晶胞参数 c
8.0325
Å
α 角
98.28
°
β 角
98.28
°
γ 角
119.39
°

组成

元素组成（原子分数）
组成信息
化学式
NdMn2(TlSe2)3
Nd
1.00 · 8.3%
Mn
2.00 · 16.7%
Tl
3.00 · 25.0%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0476
eV/atom
形成能
-0.6968
eV/atom
校正后总能量
-59.5161
eV
原始总能量
-59.5161
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0371
eV
费米能级态密度
4.1068
总磁矩
8.0392
μB

其他信息

原型 ID

AB2C3D6_221_spg12

分解产物

Mn3TlSe5 Nd(TlSe)3 NdTlSe2

计算时间

2022-06-27 22:23:18.831319

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: agm004638017).

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 agm004638017
data_agm004638017
_cell_length_a     6.87018
_cell_length_b     6.87018
_cell_length_c     8.03255
_cell_angle_alpha  98.27743
_cell_angle_beta   98.27743
_cell_angle_gamma  119.39499
_cell_volume       316.58946
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.33248 0.66752 0.00000 1.00000
  Mn2 Mn 0.66752 0.33248 0.00000 1.00000
  Tl1 Tl 0.15473 0.84527 0.50000 1.00000
  Tl2 Tl 0.84527 0.15473 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.93735 0.56538 0.80350 1.00000
  Se2 Se 0.68937 0.68937 0.18579 1.00000
  Se3 Se 0.06265 0.43462 0.19650 1.00000
  Se4 Se 0.56538 0.93735 0.80350 1.00000
  Se5 Se 0.31063 0.31063 0.81421 1.00000
  Se6 Se 0.43462 0.06265 0.19650 1.00000
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