Mg2Np3(CuH8)3

Alexandria ALEX

Alex-ID: agm090721909 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Mg2Np3(CuH8)3

Alex-ID

agm090721909

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

263.18

Å³

Cell a

5.8208

Cell b

6.1139

Cell c

8.2561

α angle

91.57

β angle

101.96

γ angle

112.76

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg2Np3(CuH8)3

2.00 · 6.3%

3.00 · 9.4%

24.00 · 75.0%

Energy & Stability

Energy above hull

0.1195

eV/atom

Formation energy

-0.0888

eV/atom

Corrected total energy

-135.0853

Raw total energy

-135.0853

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0147

DOS at Fermi level

20.6412

Total magnetisation

9.9862

μB

Additional Information

Prototype ID

A2B3C3D24_0_spg1

Decomposition

MgH6 NpH3 Cu CuH4

Computed at

2025-06-15 11:27:05

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: agm090721909).

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 agm090721909
data_agm090721909
_cell_length_a     5.82085
_cell_length_b     6.11392
_cell_length_c     8.25605
_cell_angle_alpha  91.57329
_cell_angle_beta   101.95661
_cell_angle_gamma  112.75565
_cell_volume       263.17775
_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
  Mg1 Mg 0.74191 0.87765 0.63521 1.00000
  Mg2 Mg 0.36485 0.14549 0.46247 1.00000
  Np1 Np 0.27128 0.59642 0.24159 1.00000
  Np2 Np 0.82807 0.41835 0.80880 1.00000
  Np3 Np 0.83192 0.92005 0.05900 1.00000
  Cu1 Cu 0.32414 0.31773 0.87897 1.00000
  Cu2 Cu 0.63423 0.34507 0.15585 1.00000
  Cu3 Cu 0.88671 0.16924 0.40818 1.00000
  H1 H 0.38947 0.85542 0.02636 1.00000
  H2 H 0.68357 0.02647 0.81830 1.00000
  H3 H 0.90131 0.27825 0.21468 1.00000
  H4 H 0.95951 0.81010 0.84012 1.00000
  H5 H 0.94534 0.60993 0.06240 1.00000
  H6 H 0.06312 0.26284 0.73581 1.00000
  H7 H 0.43234 0.21493 0.70532 1.00000
  H8 H 0.40984 0.82536 0.47633 1.00000
  H9 H 0.16429 0.59593 0.67670 1.00000
  H10 H 0.99900 0.68333 0.36288 1.00000
  H11 H 0.65992 0.54575 0.58988 1.00000
  H12 H 0.19449 0.40279 0.44707 1.00000
  H13 H 0.17912 0.90354 0.23640 1.00000
  H14 H 0.74685 0.23411 0.55174 1.00000
  H15 H 0.02204 0.58309 0.41599 1.00000
  H16 H 0.13023 0.70528 0.69391 1.00000
  H17 H 0.62665 0.93337 0.25788 1.00000
  H18 H 0.98820 0.97352 0.48705 1.00000
  H19 H 0.62109 0.62170 0.17551 1.00000
  H20 H 0.54863 0.19859 0.96616 1.00000
  H21 H 0.36987 0.72876 0.97863 1.00000
  H22 H 0.10496 0.31912 0.00476 1.00000
  H23 H 0.40329 0.30354 0.25965 1.00000
  H24 H 0.57374 0.59427 0.86638 1.00000

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