Ta4Mn2Pd5

Alexandria ALEX

Alex-ID: agm011908755 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Ta4Mn2Pd5

Alex-ID

agm011908755

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

351.50

Å³

晶胞参数 a

11.2492

晶胞参数 b

11.2492

晶胞参数 c

11.2492

α 角

154.02

β 角

145.60

γ 角

43.62

组成

元素组成（原子分数）

组成信息

化学式

Ta4Mn2Pd5

8.00 · 36.4%

4.00 · 18.2%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.2415

eV/atom

形成能

-0.1444

eV/atom

校正后总能量

-186.6035

原始总能量

-186.6035

电子结构

间接带隙

0.0000

直接带隙

0.0012

费米能级态密度

18.8024

总磁矩

7.3226

μB

其他信息

原型 ID

A2B4C5_687_spg12

分解产物

TaPd3 TaMn TaPd2

计算时间

2024-06-04 16:15:56.853974

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: agm011908755).

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 agm011908755
data_agm011908755
_cell_length_a     11.24922
_cell_length_b     11.24922
_cell_length_c     11.24922
_cell_angle_alpha  154.01605
_cell_angle_beta   145.59570
_cell_angle_gamma  43.61528
_cell_volume       351.49514
_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
  Ta1 Ta 0.65549 0.91489 0.74060 1.00000
  Ta2 Ta 0.34451 0.08511 0.25940 1.00000
  Ta3 Ta 0.82571 0.58511 0.24060 1.00000
  Ta4 Ta 0.17429 0.41489 0.75940 1.00000
  Ta5 Ta 0.51296 0.65649 0.85647 1.00000
  Ta6 Ta 0.48704 0.34351 0.14353 1.00000
  Ta7 Ta 0.19998 0.84351 0.35647 1.00000
  Ta8 Ta 0.80002 0.15649 0.64353 1.00000
  Mn1 Mn 0.16584 0.91584 0.75000 1.00000
  Mn2 Mn 0.83416 0.58416 0.75000 1.00000
  Mn3 Mn 0.83416 0.08416 0.25000 1.00000
  Mn4 Mn 0.16584 0.41584 0.25000 1.00000
  Pd1 Pd 0.50000 0.25000 0.75000 1.00000
  Pd2 Pd 0.50000 0.75000 0.25000 1.00000
  Pd3 Pd 0.18243 0.54870 0.63373 1.00000
  Pd4 Pd 0.81757 0.45130 0.36627 1.00000
  Pd5 Pd 0.08503 0.95130 0.13373 1.00000
  Pd6 Pd 0.91497 0.04870 0.86627 1.00000
  Pd7 Pd 0.46722 0.77466 0.69256 1.00000
  Pd8 Pd 0.53278 0.22534 0.30744 1.00000
  Pd9 Pd 0.08210 0.27466 0.80744 1.00000
  Pd10 Pd 0.91790 0.72534 0.19256 1.00000

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