CaMnBAs2HO9

Alexandria ALEX

Alex-ID: agm006348917 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CaMnBAs2HO9

Alex-ID

agm006348917

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

367.25

Å³

晶胞参数 a

5.4069

晶胞参数 b

7.9643

晶胞参数 c

8.7019

α 角

92.00

β 角

101.26

γ 角

90.33

组成

元素组成（原子分数）

组成信息

化学式

CaMnBAs2HO9

2.00 · 6.7%

4.00 · 13.3%

2.00 · 6.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0356

eV/atom

形成能

-2.2141

eV/atom

校正后总能量

-216.4475

原始总能量

-200.4445

电子结构

间接带隙

2.4305

直接带隙

2.4784

费米能级态密度

0.0000

总磁矩

10.0000

μB

其他信息

原型 ID

ABCDE2F9_3_spg2

分解产物

Ca2MnAs2(H2O5)2 CaB8H4O15 Ca2B8H2O15 Mn2AsHO5 Ca(AsO3)2

计算时间

2024-07-21 11:44:50.522968

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: agm006348917).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006348917
data_agm006348917
_cell_length_a     5.40687
_cell_length_b     7.96428
_cell_length_c     8.70186
_cell_angle_alpha  91.99772
_cell_angle_beta   101.26269
_cell_angle_gamma  90.33241
_cell_volume       367.24805
_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
  Ca1 Ca 0.31822 0.31427 0.09623 1.00000
  Ca2 Ca 0.68178 0.68573 0.90377 1.00000
  Mn1 Mn 0.28055 0.78205 0.19089 1.00000
  Mn2 Mn 0.71945 0.21795 0.80911 1.00000
  B1 B 0.88183 0.23930 0.46288 1.00000
  B2 B 0.11817 0.76070 0.53712 1.00000
  As1 As 0.76486 0.05600 0.17615 1.00000
  As2 As 0.23514 0.94400 0.82385 1.00000
  As3 As 0.17016 0.45847 0.70595 1.00000
  As4 As 0.82984 0.54153 0.29405 1.00000
  H1 H 0.78624 0.04198 0.57385 1.00000
  H2 H 0.21376 0.95802 0.42615 1.00000
  O1 O 0.42902 0.40872 0.84389 1.00000
  O2 O 0.57098 0.59128 0.15611 1.00000
  O3 O 0.03193 0.88789 0.64474 1.00000
  O4 O 0.96807 0.11211 0.35526 1.00000
  O5 O 0.76260 0.23006 0.06354 1.00000
  O6 O 0.23740 0.76994 0.93646 1.00000
  O7 O 0.26546 0.83947 0.43514 1.00000
  O8 O 0.73454 0.16053 0.56486 1.00000
  O9 O 0.08985 0.52828 0.21043 1.00000
  O10 O 0.91015 0.47172 0.78957 1.00000
  O11 O 0.12566 0.31699 0.54668 1.00000
  O12 O 0.87434 0.68301 0.45332 1.00000
  O13 O 0.45641 0.03320 0.19469 1.00000
  O14 O 0.54359 0.96680 0.80531 1.00000
  O15 O 0.28618 0.63723 0.63061 1.00000
  O16 O 0.71382 0.36277 0.36939 1.00000
  O17 O 0.11147 0.12448 0.88514 1.00000
  O18 O 0.88853 0.87552 0.11486 1.00000

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