导航

HEAS Data Platform · 材料科学计算数据库

MnCuH3Ir

Alexandria ALEX

Alex-ID: agm007649062 · 空间群: P2_1/m (#11)

基础信息

化学式
MnCuH3Ir
Alex-ID
agm007649062
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
101.94
ų
晶胞参数 a
2.9991
Å
晶胞参数 b
4.9377
Å
晶胞参数 c
6.8899
Å
α 角
87.67
°
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
MnCuH3Ir
Mn
2.00 · 16.7%
Cu
2.00 · 16.7%
H
6.00 · 50.0%
Ir
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2244
eV/atom
形成能
0.1323
eV/atom
校正后总能量
-62.2322
eV
原始总能量
-62.2322
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
3.6458
总磁矩
6.9772
μB

其他信息

原型 ID

ABCD3_1114_spg12

分解产物

CuH4 Mn3Ir5 Mn5Ir3 Cu

计算时间

2024-08-26 05:38:04.554103

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: agm007649062).

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 agm007649062
data_agm007649062
_cell_length_a     2.99905
_cell_length_b     4.93770
_cell_length_c     6.88986
_cell_angle_alpha  87.67023
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       101.94354
_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
  Mn1 Mn 0.25000 0.73689 0.50466 1.00000
  Mn2 Mn 0.75000 0.26311 0.49534 1.00000
  Cu1 Cu 0.25000 0.43333 0.15172 1.00000
  Cu2 Cu 0.75000 0.56667 0.84828 1.00000
  H1 H 0.75000 0.23568 0.23377 1.00000
  H2 H 0.25000 0.76432 0.76623 1.00000
  H3 H 0.25000 0.04944 0.08438 1.00000
  H4 H 0.75000 0.95056 0.91562 1.00000
  H5 H 0.75000 0.62595 0.38639 1.00000
  H6 H 0.25000 0.37405 0.61361 1.00000
  Ir1 Ir 0.25000 0.10875 0.80628 1.00000
  Ir2 Ir 0.75000 0.89125 0.19372 1.00000
获取直接链接