Nd4MgTa4Ti4O24

Alexandria ALEX

Alex-ID: agm005266239 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Nd4MgTa4Ti4O24

Alex-ID

agm005266239

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

468.87

Å³

晶胞参数 a

5.3570

晶胞参数 b

7.6949

晶胞参数 c

11.3848

α 角

90.24

β 角

92.42

γ 角

90.25

组成

元素组成（原子分数）

组成信息

化学式

Nd4MgTa4Ti4O24

4.00 · 10.8%

1.00 · 2.7%

4.00 · 10.8%

24.00 · 64.9%

能量与稳定性

凸包上方能量

0.0930

eV/atom

形成能

-3.4842

eV/atom

校正后总能量

-347.5856

原始总能量

-330.7306

电子结构

间接带隙

0.0000

直接带隙

0.0211

费米能级态密度

9.3891

总磁矩

1.2788

μB

其他信息

原型 ID

AB4C4D4E24_0_spg1

分解产物

Mg3Ti9O20 MgTiO3 Ti2O3 NdTaO4

计算时间

2024-10-13 02:10:44

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: agm005266239).

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 agm005266239
data_agm005266239
_cell_length_a     5.35698
_cell_length_b     7.69492
_cell_length_c     11.38478
_cell_angle_alpha  90.23708
_cell_angle_beta   92.41815
_cell_angle_gamma  90.24662
_cell_volume       468.87122
_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
  Nd1 Nd 0.55457 0.25415 0.96792 1.00000
  Nd2 Nd 0.95226 0.24652 0.55506 1.00000
  Nd3 Nd 0.46653 0.75048 0.96143 1.00000
  Nd4 Nd 0.03740 0.74627 0.45964 1.00000
  Mg1 Mg 0.64812 0.26669 0.22873 1.00000
  Ta1 Ta 0.52991 0.99229 0.36965 1.00000
  Ta2 Ta 0.45277 0.50393 0.64714 1.00000
  Ta3 Ta 0.05222 0.51252 0.14318 1.00000
  Ta4 Ta 0.97348 0.99571 0.85299 1.00000
  Ti1 Ti 0.97412 0.50148 0.85722 1.00000
  Ti2 Ti 0.04143 0.99807 0.14089 1.00000
  Ti3 Ti 0.45536 0.99187 0.64278 1.00000
  Ti4 Ti 0.52564 0.50474 0.38024 1.00000
  O1 O 0.89546 0.25027 0.86152 1.00000
  O2 O 0.64155 0.24887 0.39556 1.00000
  O3 O 0.15294 0.75327 0.12635 1.00000
  O4 O 0.35229 0.74951 0.62178 1.00000
  O5 O 0.37363 0.06924 0.21903 1.00000
  O6 O 0.12682 0.44828 0.71197 1.00000
  O7 O 0.62156 0.54794 0.79820 1.00000
  O8 O 0.85525 0.95923 0.28367 1.00000
  O9 O 0.62283 0.95022 0.79231 1.00000
  O10 O 0.85790 0.53647 0.28183 1.00000
  O11 O 0.37022 0.43634 0.21826 1.00000
  O12 O 0.13149 0.04743 0.70737 1.00000
  O13 O 0.91789 0.25253 0.12599 1.00000
  O14 O 0.54428 0.25019 0.64675 1.00000
  O15 O 0.06590 0.74832 0.85211 1.00000
  O16 O 0.43710 0.74718 0.36202 1.00000
  O17 O 0.77601 0.53743 0.01756 1.00000
  O18 O 0.73037 0.95761 0.52598 1.00000
  O19 O 0.24625 0.03266 0.97431 1.00000
  O20 O 0.24906 0.46271 0.48325 1.00000
  O21 O 0.24001 0.47020 0.97894 1.00000
  O22 O 0.25341 0.03237 0.47759 1.00000
  O23 O 0.78144 0.96551 0.01394 1.00000
  O24 O 0.73000 0.54041 0.53115 1.00000

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