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AcLa3Ir2

Alexandria ALEX

Alex-ID: agm005688703 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
AcLa3Ir2
Alex-ID
agm005688703
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
409.87
ų
晶胞参数 a
9.1379
Å
晶胞参数 b
9.1379
Å
晶胞参数 c
12.8319
Å
α 角
57.16
°
β 角
57.16
°
γ 角
27.46
°

组成

元素组成（原子分数）
组成信息
化学式
AcLa3Ir2
Ac
2.00 · 16.7%
La
6.00 · 50.0%
Ir
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0074
eV/atom
形成能
-0.6142
eV/atom
校正后总能量
-80.5956
eV
原始总能量
-80.5956
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
12.7501
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_986_spg12

分解产物

La2Ir Ac2Ir

计算时间

2023-09-03 00:32:30.872621

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: agm005688703).

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 agm005688703
data_agm005688703
_cell_length_a     9.13786
_cell_length_b     9.13786
_cell_length_c     12.83186
_cell_angle_alpha  57.15526
_cell_angle_beta   57.15526
_cell_angle_gamma  27.45760
_cell_volume       409.87409
_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
  Ac1 Ac 0.56309 0.56309 0.30543 1.00000
  Ac2 Ac 0.43691 0.43691 0.69457 1.00000
  La1 La 0.93786 0.93786 0.19126 1.00000
  La2 La 0.06214 0.06214 0.80874 1.00000
  La3 La 0.30799 0.30799 0.06107 1.00000
  La4 La 0.69201 0.69201 0.93893 1.00000
  La5 La 0.18835 0.18835 0.44845 1.00000
  La6 La 0.81165 0.81165 0.55155 1.00000
  Ir1 Ir 0.12545 0.12545 0.11532 1.00000
  Ir2 Ir 0.87455 0.87455 0.88468 1.00000
  Ir3 Ir 0.37327 0.37327 0.37134 1.00000
  Ir4 Ir 0.62673 0.62673 0.62866 1.00000
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