NaMn3Pd(SO4)6

Alexandria ALEX

Alex-ID: agm010686239 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaMn3Pd(SO4)6

Alex-ID

agm010686239

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

472.62

Å³

晶胞参数 a

8.3353

晶胞参数 b

8.3140

晶胞参数 c

9.1332

α 角

89.90

β 角

116.79

γ 角

119.34

组成

元素组成（原子分数）

组成信息

化学式

NaMn3Pd(SO4)6

1.00 · 2.9%

3.00 · 8.6%

1.00 · 2.9%

6.00 · 17.1%

24.00 · 68.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.9761

eV/atom

校正后总能量

-246.9458

原始总能量

-221.0676

电子结构

间接带隙

0.6823

直接带隙

0.7474

费米能级态密度

-0.3303

总磁矩

13.9999

μB

其他信息

原型 ID

ABC3D6E24_6_spg1

分解产物

NaMn3Pd(SO4)6

计算时间

2024-12-28 18:53:12

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: agm010686239).

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 agm010686239
data_agm010686239
_cell_length_a     8.33530
_cell_length_b     8.31401
_cell_length_c     9.13325
_cell_angle_alpha  89.89667
_cell_angle_beta   116.78809
_cell_angle_gamma  119.33911
_cell_volume       472.62314
_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
  Na1 Na 0.01819 0.50922 0.49896 1.00000
  Mn1 Mn 0.71380 0.36081 0.05997 1.00000
  Mn2 Mn 0.30275 0.65393 0.94397 1.00000
  Mn3 Mn 0.69480 0.85216 0.53258 1.00000
  Pd1 Pd 0.31752 0.16563 0.46265 1.00000
  S1 S 0.50429 0.05239 0.25652 1.00000
  S2 S 0.78941 0.55139 0.73446 1.00000
  S3 S 0.21235 0.25642 0.74107 1.00000
  S4 S 0.81808 0.77092 0.26368 1.00000
  S5 S 0.20665 0.45378 0.25378 1.00000
  S6 S 0.50650 0.96359 0.73889 1.00000
  O1 O 0.39999 0.30127 0.90430 1.00000
  O2 O 0.63130 0.11186 0.89911 1.00000
  O3 O 0.33547 0.00904 0.30036 1.00000
  O4 O 0.67720 0.03051 0.39172 1.00000
  O5 O 0.64389 0.35997 0.59277 1.00000
  O6 O 0.04029 0.05401 0.68485 1.00000
  O7 O 0.79917 0.52230 0.89482 1.00000
  O8 O 0.61790 0.25208 0.24968 1.00000
  O9 O 0.71023 0.68053 0.68468 1.00000
  O10 O 0.14164 0.38701 0.75022 1.00000
  O11 O 0.99750 0.62873 0.74593 1.00000
  O12 O 0.27309 0.31198 0.60218 1.00000
  O13 O 0.76558 0.73309 0.40337 1.00000
  O14 O 0.99717 0.36197 0.24402 1.00000
  O15 O 0.89267 0.64546 0.25262 1.00000
  O16 O 0.29115 0.32267 0.28864 1.00000
  O17 O 0.39265 0.76749 0.75393 1.00000
  O18 O 0.18469 0.47837 0.08747 1.00000
  O19 O 0.98499 0.98135 0.30389 1.00000
  O20 O 0.35766 0.63832 0.38945 1.00000
  O21 O 0.31995 0.97381 0.60285 1.00000
  O22 O 0.65567 0.98979 0.68017 1.00000
  O23 O 0.38681 0.91201 0.09163 1.00000
  O24 O 0.63033 0.73035 0.10221 1.00000

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