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LaNd5Co3

Alexandria ALEX

Alex-ID: agm005963532 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
LaNd5Co3
Alex-ID
agm005963532
元素数
3
位点数
18
空间群
P2/m (#10)
晶系
monoclinic
体积
522.57
ų
晶胞参数 a
4.0957
Å
晶胞参数 b
6.5110
Å
晶胞参数 c
19.5979
Å
α 角
90.72
°
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
LaNd5Co3
La
2.00 · 11.1%
Nd
10.00 · 55.6%
Co
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0609
eV/atom
形成能
-0.0195
eV/atom
校正后总能量
-100.6720
eV
原始总能量
-100.6720
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
14.5772
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_13_spg10

分解产物

Nd5Co2 LaNd2Co NdCo

计算时间

2023-07-31 23:11:06.522483

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: agm005963532).

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 agm005963532
data_agm005963532
_cell_length_a     4.09566
_cell_length_b     6.51100
_cell_length_c     19.59785
_cell_angle_alpha  90.72461
_cell_angle_beta   90.00008
_cell_angle_gamma  90.00005
_cell_volume       522.57047
_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 0.00000 0.72465 0.22273 1.00000
  La2 La 1.00000 0.27535 0.77727 1.00000
  Nd1 Nd 0.50000 0.77389 0.72128 1.00000
  Nd2 Nd 0.50000 0.77445 0.05462 1.00000
  Nd3 Nd 0.50000 0.77063 0.39098 1.00000
  Nd4 Nd 1.00000 0.72211 0.88925 1.00000
  Nd5 Nd 1.00000 0.73076 0.55585 1.00000
  Nd6 Nd 0.00000 0.26924 0.44415 1.00000
  Nd7 Nd 0.00000 0.27789 0.11075 1.00000
  Nd8 Nd 0.50000 0.22555 0.94538 1.00000
  Nd9 Nd 0.50000 0.22937 0.60902 1.00000
  Nd10 Nd 0.50000 0.22611 0.27872 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00575 0.66818 1.00000
  Co3 Co 1.00000 0.99425 0.33182 1.00000
  Co4 Co 0.50000 0.49015 0.83078 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
  Co6 Co 0.50000 0.50985 0.16922 1.00000
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