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LaNdHoS3

Alexandria ALEX

Alex-ID: agm005035559 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
LaNdHoS3
Alex-ID
agm005035559
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
283.62
ų
晶胞参数 a
3.9444
Å
晶胞参数 b
6.9616
Å
晶胞参数 c
10.5785
Å
α 角
102.48
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
LaNdHoS3
La
2.00 · 16.7%
Nd
2.00 · 16.7%
Ho
2.00 · 16.7%
S
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0996
eV/atom
形成能
-2.2975
eV/atom
校正后总能量
-80.8913
eV
原始总能量
-76.9106
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0190
eV
费米能级态密度
6.7556
总磁矩
-0.0018
μB

其他信息

原型 ID

ABCD3_407_spg11

分解产物

NdHo4S5 La3NdS4 LaNd4S5

计算时间

2022-07-10 04:19:47.516725

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: agm005035559).

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 agm005035559
data_agm005035559
_cell_length_a     3.94442
_cell_length_b     6.96162
_cell_length_c     10.57848
_cell_angle_alpha  102.47648
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.62040
_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
  La1 La 0.25000 0.34952 0.30329 1.00000
  La2 La 0.75000 0.65048 0.69671 1.00000
  Nd1 Nd 0.25000 0.12634 0.63384 1.00000
  Nd2 Nd 0.75000 0.87366 0.36616 1.00000
  Ho1 Ho 0.25000 0.76773 0.05517 1.00000
  Ho2 Ho 0.75000 0.23227 0.94483 1.00000
  S1 S 0.75000 0.05066 0.14929 1.00000
  S2 S 0.25000 0.94934 0.85071 1.00000
  S3 S 0.25000 0.71883 0.50621 1.00000
  S4 S 0.75000 0.28117 0.49379 1.00000
  S5 S 0.75000 0.54613 0.15214 1.00000
  S6 S 0.25000 0.45387 0.84786 1.00000
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