Ho6MgC3

Alexandria ALEX

Alex-ID: agm006056017 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Ho6MgC3

Alex-ID

agm006056017

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

443.14

Å³

晶胞参数 a

3.5557

晶胞参数 b

11.2989

晶胞参数 c

11.2450

α 角

101.21

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

Ho6MgC3

12.00 · 60.0%

2.00 · 10.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0894

eV/atom

形成能

-0.1854

eV/atom

校正后总能量

-117.1834

原始总能量

-117.1834

电子结构

间接带隙

0.0000

直接带隙

0.0328

费米能级态密度

14.8441

总磁矩

-0.0007

μB

其他信息

原型 ID

AB3C6_1117_spg11

分解产物

Ho2MgC Ho2C

计算时间

2023-09-13 13:12:52

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: agm006056017).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006056017
data_agm006056017
_cell_length_a     3.55565
_cell_length_b     11.29894
_cell_length_c     11.24499
_cell_angle_alpha  101.21377
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       443.14400
_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
  Ho1 Ho 0.75000 0.53241 0.63493 1.00000
  Ho2 Ho 0.25000 0.46759 0.36507 1.00000
  Ho3 Ho 0.75000 0.92675 0.09644 1.00000
  Ho4 Ho 0.25000 0.07325 0.90356 1.00000
  Ho5 Ho 0.75000 0.39086 0.05174 1.00000
  Ho6 Ho 0.25000 0.60914 0.94826 1.00000
  Ho7 Ho 0.75000 0.66463 0.23998 1.00000
  Ho8 Ho 0.25000 0.33537 0.76002 1.00000
  Ho9 Ho 0.75000 0.24540 0.48475 1.00000
  Ho10 Ho 0.25000 0.75460 0.51525 1.00000
  Ho11 Ho 0.75000 0.81419 0.80633 1.00000
  Ho12 Ho 0.25000 0.18581 0.19367 1.00000
  Mg1 Mg 0.75000 0.02408 0.63060 1.00000
  Mg2 Mg 0.25000 0.97592 0.36940 1.00000
  C1 C 0.75000 0.47025 0.85667 1.00000
  C2 C 0.25000 0.52975 0.14333 1.00000
  C3 C 0.75000 0.61750 0.43906 1.00000
  C4 C 0.25000 0.38250 0.56094 1.00000
  C5 C 0.75000 0.14033 0.04778 1.00000
  C6 C 0.25000 0.85967 0.95222 1.00000

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