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Pm3(Y2Tm)2

Alexandria ALEX

Alex-ID: agm005587751 · 空间群: C2/m (#12)

基础信息

化学式
Pm3(Y2Tm)2
Alex-ID
agm005587751
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
294.14
ų
晶胞参数 a
5.8620
Å
晶胞参数 b
6.3402
Å
晶胞参数 c
13.0646
Å
α 角
130.36
°
β 角
90.00
°
γ 角
117.53
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3(Y2Tm)2
Pm
3.00 · 33.3%
Y
4.00 · 44.4%
Tm
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1251
eV/atom
形成能
0.1160
eV/atom
校正后总能量
-48.0032
eV
原始总能量
-48.0032
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
17.9963
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_293_spg12

分解产物

PmY2 PmTm2

计算时间

2023-06-29 07:18:46.579509

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: agm005587751).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005587751
data_agm005587751
_cell_length_a     5.86204
_cell_length_b     6.34023
_cell_length_c     13.06463
_cell_angle_alpha  130.35750
_cell_angle_beta   90.00002
_cell_angle_gamma  117.53495
_cell_volume       294.14444
_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
  Pm1 Pm 0.56416 0.12832 0.68390 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.43584 0.87168 0.31610 1.00000
  Y1 Y 0.69390 0.38780 0.02444 1.00000
  Y2 Y 0.30610 0.61220 0.97556 1.00000
  Y3 Y 0.86539 0.73079 0.64298 1.00000
  Y4 Y 0.13461 0.26921 0.35702 1.00000
  Tm1 Tm 0.76474 0.52947 0.32246 1.00000
  Tm2 Tm 0.23526 0.47053 0.67754 1.00000
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