Nd3Er9Ge8(Se8Cl)4

Alexandria ALEX

Alex-ID: agm010659646 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Nd3Er9Ge8(Se8Cl)4

Alex-ID

agm010659646

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,541.50

Å³

Cell a

8.8388

Cell b

14.2169

Cell c

14.8390

α angle

116.34

β angle

99.24

γ angle

104.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd3Er9Ge8(Se8Cl)4

3.00 · 5.4%

9.00 · 16.1%

8.00 · 14.3%

32.00 · 57.1%

4.00 · 7.1%

Energy & Stability

Energy above hull

0.0808

eV/atom

Formation energy

-1.1943

eV/atom

Corrected total energy

-275.9149

Raw total energy

-275.9149

Electronic Structure

Indirect band gap

1.3680

Direct band gap

1.3683

DOS at Fermi level

-0.0016

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C8D9E32_0_spg1

Decomposition

GeSe Nd10Se19 GeSe2 Er2Se3 ErCl3

Computed at

2024-07-18 16:54:56.148779

Citation

Alexandria website

https://alexandria.icams.rub.de/

Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010659646).

Reference

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}
}

3D Crystal Structure Rendering

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010659646
data_agm010659646
_cell_length_a     8.83881
_cell_length_b     14.21690
_cell_length_c     14.83905
_cell_angle_alpha  116.33715
_cell_angle_beta   99.23709
_cell_angle_gamma  104.09548
_cell_volume       1541.50438
_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 0.25618 0.87005 0.77944 1.00000
  Nd2 Nd 0.74296 0.35914 0.77881 1.00000
  Nd3 Nd 0.11588 0.53780 0.70671 1.00000
  Er1 Er 0.62595 0.02727 0.69811 1.00000
  Er2 Er 0.75531 0.14333 0.22729 1.00000
  Er3 Er 0.25497 0.62363 0.20964 1.00000
  Er4 Er 0.87743 0.47945 0.30575 1.00000
  Er5 Er 0.38871 0.95126 0.28659 1.00000
  Er6 Er 0.68891 0.68416 0.75078 1.00000
  Er7 Er 0.18847 0.18541 0.75243 1.00000
  Er8 Er 0.31023 0.31347 0.24853 1.00000
  Er9 Er 0.81669 0.81644 0.25070 1.00000
  Ge1 Ge 0.68897 0.38236 0.45806 1.00000
  Ge2 Ge 0.20049 0.88140 0.45487 1.00000
  Ge3 Ge 0.00146 0.32243 0.03976 1.00000
  Ge4 Ge 0.52124 0.83996 0.04037 1.00000
  Ge5 Ge 0.29721 0.61837 0.53674 1.00000
  Ge6 Ge 0.80357 0.11360 0.53926 1.00000
  Ge7 Ge 0.98853 0.66227 0.96278 1.00000
  Ge8 Ge 0.49431 0.17819 0.96425 1.00000
  Se1 Se 0.74998 0.47448 0.64786 1.00000
  Se2 Se 0.27597 0.98343 0.64767 1.00000
  Se3 Se 0.43485 0.73772 0.84947 1.00000
  Se4 Se 0.91506 0.22653 0.84660 1.00000
  Se5 Se 0.22643 0.52245 0.34545 1.00000
  Se6 Se 0.74601 0.02468 0.34984 1.00000
  Se7 Se 0.58740 0.27227 0.15711 1.00000
  Se8 Se 0.07775 0.76109 0.15456 1.00000
  Se9 Se 0.92898 0.35808 0.41504 1.00000
  Se10 Se 0.42508 0.83514 0.40325 1.00000
  Se11 Se 0.91139 0.47836 0.11584 1.00000
  Se12 Se 0.41374 0.98535 0.10966 1.00000
  Se13 Se 0.06226 0.65275 0.58041 1.00000
  Se14 Se 0.56414 0.13723 0.58138 1.00000
  Se15 Se 0.09754 0.51723 0.89870 1.00000
  Se16 Se 0.60277 0.03230 0.89102 1.00000
  Se17 Se 0.61612 0.50252 0.40194 1.00000
  Se18 Se 0.14122 0.99935 0.39146 1.00000
  Se19 Se 0.29133 0.40762 0.09973 1.00000
  Se20 Se 0.80986 0.92540 0.11079 1.00000
  Se21 Se 0.37306 0.50240 0.59719 1.00000
  Se22 Se 0.87776 0.99500 0.59698 1.00000
  Se23 Se 0.69840 0.58684 0.89806 1.00000
  Se24 Se 0.20444 0.08953 0.89887 1.00000
  Se25 Se 0.49155 0.19899 0.33923 1.00000
  Se26 Se 0.95727 0.72118 0.36721 1.00000
  Se27 Se 0.97388 0.20906 0.11778 1.00000
  Se28 Se 0.47653 0.73764 0.12956 1.00000
  Se29 Se 0.51401 0.79468 0.65308 1.00000
  Se30 Se 0.00745 0.29372 0.65821 1.00000
  Se31 Se 0.03024 0.76265 0.87164 1.00000
  Se32 Se 0.51977 0.29634 0.89178 1.00000
  Cl1 Cl 0.58715 0.65731 0.27308 1.00000
  Cl2 Cl 0.10832 0.18901 0.30475 1.00000
  Cl3 Cl 0.38781 0.31439 0.69912 1.00000
  Cl4 Cl 0.89701 0.82728 0.71483 1.00000

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