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YMn(CrH4)2

Alexandria ALEX

Alex-ID: agm007465720 · 空间群: C2 (#5)

基础信息

化学式
YMn(CrH4)2
Alex-ID
agm007465720
元素数
4
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
91.72
ų
晶胞参数 a
4.5127
Å
晶胞参数 b
4.4083
Å
晶胞参数 c
5.9112
Å
α 角
69.72
°
β 角
67.62
°
γ 角
59.24
°

组成

元素组成(原子分数)
组成信息
化学式
YMn(CrH4)2
Y
1.00 · 8.3%
Mn
1.00 · 8.3%
Cr
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1248
eV/atom
形成能
-0.1753
eV/atom
校正后总能量
-62.9004
eV
原始总能量
-62.9004
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0680
eV
费米能级态密度
3.7985
总磁矩
3.7019
μB

其他信息

原型 ID

ABC2D8_37_spg148

分解产物

MnCrH2 YH3 H2 CrH

计算时间

2025-05-27 07:06:43

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: agm007465720).

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 agm007465720
data_agm007465720
_cell_length_a     4.51266
_cell_length_b     4.40833
_cell_length_c     5.91123
_cell_angle_alpha  69.72359
_cell_angle_beta   67.62019
_cell_angle_gamma  59.23986
_cell_volume       91.71774
_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
  Y1 Y 0.49691 0.49939 0.49980 1.00000
  Mn1 Mn 0.94787 0.00002 0.00001 1.00000
  Cr1 Cr 0.64069 0.73166 0.90516 1.00000
  Cr2 Cr 0.27817 0.26860 0.09494 1.00000
  H1 H 0.08358 0.35679 0.38199 1.00000
  H2 H 0.34163 0.62534 0.87604 1.00000
  H3 H 0.82192 0.64269 0.61838 1.00000
  H4 H 0.84391 0.37531 0.12340 1.00000
  H5 H 0.89524 0.95133 0.72693 1.00000
  H6 H 0.26626 0.85791 0.18584 1.00000
  H7 H 0.30944 0.14257 0.81421 1.00000
  H8 H 0.57438 0.04840 0.27329 1.00000
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