Na2Pr2MnGe(CO6)2

Alexandria ALEX

Alex-ID: agm010289647 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2Pr2MnGe(CO6)2

Alex-ID

agm010289647

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

502.16

Å³

晶胞参数 a

5.1019

晶胞参数 b

7.6064

晶胞参数 c

14.0803

α 角

78.87

β 角

79.34

γ 角

70.88

组成

元素组成（原子分数）

组成信息

化学式

Na2Pr2MnGe(CO6)2

4.00 · 10.0%

2.00 · 5.0%

4.00 · 10.0%

24.00 · 60.0%

能量与稳定性

凸包上方能量

0.0018

eV/atom

形成能

-2.5245

eV/atom

校正后总能量

-308.8599

原始总能量

-288.6432

电子结构

间接带隙

1.8790

直接带隙

1.8919

费米能级态密度

0.0000

总磁矩

5.8807

μB

其他信息

原型 ID

ABC2D2E2F12_0_spg2

分解产物

PrMn2O5 NaPr(CO3)2 Na3Pr(CO3)3 NaO4 Pr2Ge2O7 Na4Ge9O20

计算时间

2024-07-20 15:44:15.089169

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: agm010289647).

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 agm010289647
data_agm010289647
_cell_length_a     5.10194
_cell_length_b     7.60637
_cell_length_c     14.08028
_cell_angle_alpha  78.87310
_cell_angle_beta   79.33569
_cell_angle_gamma  70.87599
_cell_volume       502.16398
_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 0.81931 0.86344 0.47441 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Na4 Na 0.18069 0.13656 0.52559 1.00000
  Pr1 Pr 0.40272 0.34362 0.77982 1.00000
  Pr2 Pr 0.31615 0.22987 0.21519 1.00000
  Pr3 Pr 0.68385 0.77013 0.78481 1.00000
  Pr4 Pr 0.59728 0.65638 0.22018 1.00000
  Mn1 Mn 0.19918 0.60192 0.00072 1.00000
  Mn2 Mn 0.80082 0.39808 0.99928 1.00000
  Ge1 Ge 0.92366 0.96245 0.13936 1.00000
  Ge2 Ge 0.07634 0.03755 0.86064 1.00000
  C1 C 0.22096 0.78860 0.64421 1.00000
  C2 C 0.77904 0.21140 0.35579 1.00000
  C3 C 0.94062 0.39415 0.65394 1.00000
  C4 C 0.05938 0.60585 0.34606 1.00000
  O1 O 0.25543 0.95834 0.15614 1.00000
  O2 O 0.30695 0.06343 0.75177 1.00000
  O3 O 0.43443 0.80425 0.58383 1.00000
  O4 O 0.13322 0.55278 0.25798 1.00000
  O5 O 0.82140 0.60053 0.39203 1.00000
  O6 O 0.29104 0.82473 0.92268 1.00000
  O7 O 0.77081 0.33170 0.62280 1.00000
  O8 O 0.09633 0.22079 0.91993 1.00000
  O9 O 0.56557 0.19575 0.41617 1.00000
  O10 O 0.50425 0.45098 0.91941 1.00000
  O11 O 0.74457 0.04166 0.84386 1.00000
  O12 O 0.25402 0.69282 0.73337 1.00000
  O13 O 0.03362 0.13573 0.37541 1.00000
  O14 O 0.06999 0.40148 0.07876 1.00000
  O15 O 0.96638 0.86427 0.62459 1.00000
  O16 O 0.93001 0.59852 0.92124 1.00000
  O17 O 0.74598 0.30718 0.26663 1.00000
  O18 O 0.86678 0.44722 0.74202 1.00000
  O19 O 0.70896 0.17527 0.07732 1.00000
  O20 O 0.17860 0.39947 0.60797 1.00000
  O21 O 0.69305 0.93657 0.24823 1.00000
  O22 O 0.90367 0.77921 0.08007 1.00000
  O23 O 0.49575 0.54902 0.08059 1.00000
  O24 O 0.22919 0.66830 0.37720 1.00000

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