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LaEr3TlFe

Alexandria ALEX

Alex-ID: agm019233752 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
LaEr3TlFe
Alex-ID
agm019233752
元素数
4
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
320.02
ų
晶胞参数 a
8.9069
Å
晶胞参数 b
8.9069
Å
晶胞参数 c
8.9069
Å
α 角
141.66
°
β 角
132.37
°
γ 角
62.73
°

组成

元素组成（原子分数）
组成信息
化学式
LaEr3TlFe
La
2.00 · 16.7%
Er
6.00 · 50.0%
Tl
2.00 · 16.7%
Fe
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0575
eV/atom
形成能
-0.1380
eV/atom
校正后总能量
-60.5457
eV
原始总能量
-60.5457
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0258
eV
费米能级态密度
9.0548
总磁矩
-0.0014
μB

其他信息

原型 ID

ABCD3_309_spg2

分解产物

Er6TlFe2 La4ErTl3 La3Tl ErFe2

计算时间

2024-12-21 10:58:50

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: agm019233752).

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 agm019233752
data_agm019233752
_cell_length_a     8.90692
_cell_length_b     8.90692
_cell_length_c     8.90692
_cell_angle_alpha  141.65841
_cell_angle_beta   132.36958
_cell_angle_gamma  62.72663
_cell_volume       320.02168
_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 0.28725 0.00000 0.28725 1.00000
  La2 La 0.71275 0.00000 0.71275 1.00000
  Er1 Er 0.81795 0.81795 0.00000 1.00000
  Er2 Er 0.34897 0.61536 0.73361 1.00000
  Er3 Er 0.88175 0.61536 0.26639 1.00000
  Er4 Er 0.11825 0.38464 0.73361 1.00000
  Er5 Er 0.65103 0.38464 0.26639 1.00000
  Er6 Er 0.18205 0.18205 0.00000 1.00000
  Tl1 Tl 0.29811 0.79811 0.50000 1.00000
  Tl2 Tl 0.70189 0.20189 0.50000 1.00000
  Fe1 Fe 0.00000 0.75089 0.75089 1.00000
  Fe2 Fe 0.00000 0.24911 0.24911 1.00000
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