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La2ErB6(Rh2C)3

Alexandria ALEX

Alex-ID: agm010887134 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
La2ErB6(Rh2C)3
Alex-ID
agm010887134
元素数
5
位点数
18
空间群
I4/mmm (#139)
晶系
tetragonal
体积
231.91
ų
晶胞参数 a
15.7424
Å
晶胞参数 b
15.7424
Å
晶胞参数 c
15.7424
Å
α 角
165.89
°
β 角
165.89
°
γ 角
20.01
°

组成

元素组成（原子分数）
组成信息
化学式
La2ErB6(Rh2C)3
La
2.00 · 11.1%
Er
1.00 · 5.6%
B
6.00 · 33.3%
Rh
6.00 · 33.3%
C
3.00 · 16.7%

能量与稳定性

凸包上方能量
0.0202
eV/atom
形成能
-0.5906
eV/atom
校正后总能量
-136.8934
eV
原始总能量
-136.8934
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.3526
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6E6_3_spg139

分解产物

La2B10Rh La(BC)2 LaB2Rh2C ErBRh3 C

计算时间

2024-12-06 12:44:05

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: agm010887134).

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 agm010887134
data_agm010887134
_cell_length_a     15.74244
_cell_length_b     15.74244
_cell_length_c     15.74244
_cell_angle_alpha  165.88771
_cell_angle_beta   165.88771
_cell_angle_gamma  20.00891
_cell_volume       231.90773
_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 0.83445 0.83445 0.00000 1.00000
  La2 La 0.16555 0.16555 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  B1 B 0.38272 0.38272 0.00000 1.00000
  B2 B 0.71444 0.71444 0.00000 1.00000
  B3 B 0.04819 0.04819 0.00000 1.00000
  B4 B 0.95181 0.95181 0.00000 1.00000
  B5 B 0.28556 0.28556 0.00000 1.00000
  B6 B 0.61728 0.61728 0.00000 1.00000
  Rh1 Rh 0.91852 0.41852 0.50000 1.00000
  Rh2 Rh 0.25000 0.75000 0.50000 1.00000
  Rh3 Rh 0.58148 0.08148 0.50000 1.00000
  Rh4 Rh 0.41852 0.91852 0.50000 1.00000
  Rh5 Rh 0.75000 0.25000 0.50000 1.00000
  Rh6 Rh 0.08148 0.58148 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33411 0.33411 0.00000 1.00000
  C3 C 0.66589 0.66589 0.00000 1.00000
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