Pr(MnAs3)5

Alexandria ALEX

Alex-ID: agm022802201 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Pr(MnAs3)5

Alex-ID

agm022802201

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

1,530.69

Å³

晶胞参数 a

14.0816

晶胞参数 b

14.0816

晶胞参数 c

14.0816

α 角

50.48

β 角

50.48

γ 角

50.48

组成

元素组成（原子分数）

组成信息

化学式

Pr(MnAs3)5

4.00 · 4.8%

20.00 · 23.8%

60.00 · 71.4%

能量与稳定性

凸包上方能量

0.0217

eV/atom

形成能

-0.2663

eV/atom

校正后总能量

-503.8715

原始总能量

-503.8715

电子结构

间接带隙

0.0000

直接带隙

0.0067

费米能级态密度

47.1217

总磁矩

27.7461

μB

其他信息

原型 ID

AB5C15_6_spg148

分解产物

MnAs2 As PrAs

计算时间

2024-10-27 06:25:24.873881

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: agm022802201).

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 agm022802201
data_agm022802201
_cell_length_a     14.08157
_cell_length_b     14.08157
_cell_length_c     14.08157
_cell_angle_alpha  50.47828
_cell_angle_beta   50.47828
_cell_angle_gamma  50.47828
_cell_volume       1530.68836
_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
  Pr1 Pr 0.79715 0.79715 0.79715 1.00000
  Pr2 Pr 0.59984 0.59984 0.59984 1.00000
  Pr3 Pr 0.40016 0.40016 0.40016 1.00000
  Pr4 Pr 0.20285 0.20285 0.20285 1.00000
  Mn1 Mn 0.89908 0.89908 0.89908 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Mn4 Mn 0.70005 0.70005 0.70005 1.00000
  Mn5 Mn 0.30242 0.79853 0.79806 1.00000
  Mn6 Mn 0.79853 0.79806 0.30242 1.00000
  Mn7 Mn 0.40004 0.90047 0.39981 1.00000
  Mn8 Mn 0.50000 0.50000 0.50000 1.00000
  Mn9 Mn 0.09953 0.60019 0.59996 1.00000
  Mn10 Mn 0.60019 0.59996 0.09953 1.00000
  Mn11 Mn 0.20194 0.69758 0.20147 1.00000
  Mn12 Mn 0.29995 0.29995 0.29995 1.00000
  Mn13 Mn 0.90047 0.39981 0.40004 1.00000
  Mn14 Mn 0.39981 0.40004 0.90047 1.00000
  Mn15 Mn 0.00000 0.50000 0.00000 1.00000
  Mn16 Mn 0.10092 0.10092 0.10092 1.00000
  Mn17 Mn 0.69758 0.20147 0.20194 1.00000
  Mn18 Mn 0.20147 0.20194 0.69758 1.00000
  Mn19 Mn 0.79806 0.30242 0.79853 1.00000
  Mn20 Mn 0.59996 0.09953 0.60019 1.00000
  As1 As 0.48832 0.99237 0.83968 1.00000
  As2 As 0.74812 0.90105 0.54882 1.00000
  As3 As 0.81351 0.96329 0.29630 1.00000
  As4 As 0.50049 0.84454 0.65336 1.00000
  As5 As 0.56231 0.90518 0.40877 1.00000
  As6 As 0.76322 0.94643 0.09654 1.00000
  As7 As 0.29429 0.79078 0.63813 1.00000
  As8 As 0.54590 0.69862 0.35636 1.00000
  As9 As 0.04297 0.85296 0.70147 1.00000
  As10 As 0.23817 0.89563 0.39056 1.00000
  As11 As 0.60944 0.76183 0.10437 1.00000
  As12 As 0.29853 0.95703 0.14704 1.00000
  As13 As 0.30138 0.64364 0.45410 1.00000
  As14 As 0.99237 0.83968 0.48832 1.00000
  As15 As 0.36187 0.70571 0.20922 1.00000
  As16 As 0.54882 0.74812 0.90105 1.00000
  As17 As 0.05357 0.90346 0.23678 1.00000
  As18 As 0.09482 0.59123 0.43769 1.00000
  As19 As 0.29630 0.81351 0.96329 1.00000
  As20 As 0.34664 0.49951 0.15546 1.00000
  As21 As 0.84454 0.65336 0.50049 1.00000
  As22 As 0.03671 0.70370 0.18649 1.00000
  As23 As 0.40877 0.56231 0.90518 1.00000
  As24 As 0.09654 0.76322 0.94643 1.00000
  As25 As 0.09895 0.45118 0.25188 1.00000
  As26 As 0.79078 0.63813 0.29429 1.00000
  As27 As 0.16032 0.51168 0.00763 1.00000
  As28 As 0.35636 0.54590 0.69862 1.00000
  As29 As 0.85296 0.70147 0.04297 1.00000
  As30 As 0.89563 0.39056 0.23817 1.00000
  As31 As 0.10437 0.60944 0.76183 1.00000
  As32 As 0.14704 0.29853 0.95703 1.00000
  As33 As 0.64364 0.45410 0.30138 1.00000
  As34 As 0.83968 0.48832 0.99237 1.00000
  As35 As 0.20922 0.36187 0.70571 1.00000
  As36 As 0.90105 0.54882 0.74812 1.00000
  As37 As 0.90346 0.23678 0.05357 1.00000
  As38 As 0.59123 0.43769 0.09482 1.00000
  As39 As 0.96329 0.29630 0.81351 1.00000
  As40 As 0.15546 0.34664 0.49951 1.00000
  As41 As 0.65336 0.50049 0.84454 1.00000
  As42 As 0.70370 0.18649 0.03671 1.00000
  As43 As 0.90518 0.40877 0.56231 1.00000
  As44 As 0.94643 0.09654 0.76322 1.00000
  As45 As 0.45118 0.25188 0.09895 1.00000
  As46 As 0.63813 0.29429 0.79078 1.00000
  As47 As 0.00763 0.16032 0.51168 1.00000
  As48 As 0.69862 0.35636 0.54590 1.00000
  As49 As 0.70147 0.04297 0.85296 1.00000
  As50 As 0.39056 0.23817 0.89563 1.00000
  As51 As 0.76183 0.10437 0.60944 1.00000
  As52 As 0.95703 0.14704 0.29853 1.00000
  As53 As 0.45410 0.30138 0.64364 1.00000
  As54 As 0.70571 0.20922 0.36187 1.00000
  As55 As 0.23678 0.05357 0.90346 1.00000
  As56 As 0.43769 0.09482 0.59123 1.00000
  As57 As 0.49951 0.15546 0.34664 1.00000
  As58 As 0.18649 0.03671 0.70370 1.00000
  As59 As 0.25188 0.09895 0.45118 1.00000
  As60 As 0.51168 0.00763 0.16032 1.00000

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