Nd12Mn3(GaSe7)4

Alexandria ALEX

Alex-ID: agm017007312 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Nd12Mn3(GaSe7)4

Alex-ID

agm017007312

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,211.73

Å³

Cell a

10.3997

Cell b

12.2595

Cell c

12.2405

α angle

63.73

β angle

64.82

γ angle

64.90

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd12Mn3(GaSe7)4

12.00 · 25.5%

3.00 · 6.4%

4.00 · 8.5%

28.00 · 59.6%

Energy & Stability

Energy above hull

0.0051

eV/atom

Formation energy

-1.4022

eV/atom

Corrected total energy

-260.5342

Raw total energy

-260.5342

Electronic Structure

Indirect band gap

0.0800

Direct band gap

0.1551

DOS at Fermi level

7.5162

Total magnetisation

12.9986

μB

Additional Information

Prototype ID

A3B4C12D28_0_spg1

Decomposition

Mn(GaSe2)2 Nd2Se3 MnSe2

Computed at

2024-12-24 15:51:08

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: agm017007312).

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 agm017007312
data_agm017007312
_cell_length_a     10.39968
_cell_length_b     12.25947
_cell_length_c     12.24048
_cell_angle_alpha  63.72678
_cell_angle_beta   64.82277
_cell_angle_gamma  64.89862
_cell_volume       1211.73445
_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 0.62083 0.93672 0.22140 1.00000
  Nd2 Nd 0.62975 0.43583 0.71067 1.00000
  Nd3 Nd 0.22856 0.17589 0.45097 1.00000
  Nd4 Nd 0.21701 0.67021 0.95277 1.00000
  Nd5 Nd 0.15606 0.96940 0.25058 1.00000
  Nd6 Nd 0.14836 0.47346 0.75128 1.00000
  Nd7 Nd 0.37935 0.04166 0.80351 1.00000
  Nd8 Nd 0.36786 0.52718 0.32406 1.00000
  Nd9 Nd 0.78296 0.78020 0.58688 1.00000
  Nd10 Nd 0.77215 0.31697 0.06462 1.00000
  Nd11 Nd 0.85137 0.00624 0.76234 1.00000
  Nd12 Nd 0.84725 0.49233 0.29301 1.00000
  Mn1 Mn 0.00067 0.74157 0.25667 1.00000
  Mn2 Mn 0.00043 0.27222 0.72877 1.00000
  Mn3 Mn 0.00025 0.02213 0.97537 1.00000
  Ga1 Ga 0.66555 0.65839 0.01885 1.00000
  Ga2 Ga 0.66664 0.14903 0.50953 1.00000
  Ga3 Ga 0.33197 0.23652 0.09843 1.00000
  Ga4 Ga 0.33422 0.73473 0.59680 1.00000
  Se1 Se 0.66754 0.33675 0.32650 1.00000
  Se2 Se 0.66593 0.84133 0.82933 1.00000
  Se3 Se 0.33714 0.41850 0.90838 1.00000
  Se4 Se 0.32834 0.92483 0.41589 1.00000
  Se5 Se 0.91324 0.51095 0.02272 1.00000
  Se6 Se 0.90897 0.99599 0.50765 1.00000
  Se7 Se 0.56647 0.69852 0.21927 1.00000
  Se8 Se 0.57291 0.20146 0.70633 1.00000
  Se9 Se 0.50785 0.54113 0.04740 1.00000
  Se10 Se 0.52632 0.01884 0.53591 1.00000
  Se11 Se 0.08838 0.23316 0.25004 1.00000
  Se12 Se 0.08584 0.73617 0.74345 1.00000
  Se13 Se 0.43120 0.03909 0.04958 1.00000
  Se14 Se 0.43035 0.53671 0.54970 1.00000
  Se15 Se 0.48412 0.21356 0.21743 1.00000
  Se16 Se 0.48068 0.70444 0.72383 1.00000
  Se17 Se 0.84910 0.50053 0.75342 1.00000
  Se18 Se 0.86947 0.02614 0.20069 1.00000
  Se19 Se 0.89752 0.84226 0.02670 1.00000
  Se20 Se 0.90609 0.29942 0.55089 1.00000
  Se21 Se 0.22925 0.85756 0.04405 1.00000
  Se22 Se 0.24659 0.32507 0.57644 1.00000
  Se23 Se 0.14206 0.52269 0.22902 1.00000
  Se24 Se 0.14249 0.01842 0.74242 1.00000
  Se25 Se 0.09724 0.21455 0.92509 1.00000
  Se26 Se 0.10497 0.71790 0.42355 1.00000
  Se27 Se 0.76608 0.19349 0.90196 1.00000
  Se28 Se 0.75262 0.69914 0.40656 1.00000

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