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TmNpMn6(VNi8)2

Alexandria ALEX

Alex-ID: agm010712464 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
TmNpMn6(VNi8)2
Alex-ID
agm010712464
Elements
5
Sites
26
Space group
Cm (#8)
Crystal system
monoclinic
Volume
329.51
ų
Cell a
6.3582
Å
Cell b
6.3582
Å
Cell c
11.8055
Å
α angle
90.13
°
β angle
90.13
°
γ angle
43.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmNpMn6(VNi8)2
Tm
1.00 · 3.8%
Np
1.00 · 3.8%
Mn
6.00 · 23.1%
V
2.00 · 7.7%
Ni
16.00 · 61.5%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-0.1621
eV/atom
Corrected total energy
-187.4247
eV
Raw total energy
-187.4247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
27.3955
Total magnetisation
18.4132
μB

Additional Information

Prototype ID

ABC2D6E16_0_spg8

Decomposition

VNi3 MnV Mn3Ni5 NpNi TmNi3

Computed at

2024-06-28 07:52:04.350905

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: agm010712464).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm010712464
data_agm010712464
_cell_length_a     6.35817
_cell_length_b     6.35817
_cell_length_c     11.80550
_cell_angle_alpha  90.13140
_cell_angle_beta   90.13140
_cell_angle_gamma  43.66514
_cell_volume       329.51443
_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
  Tm1 Tm 0.49787 0.49787 0.49780 1.00000
  Np1 Np 0.99653 0.99653 0.99652 1.00000
  Mn1 Mn 0.32488 0.32488 0.67515 1.00000
  Mn2 Mn 0.82821 0.82821 0.17275 1.00000
  Mn3 Mn 0.17227 0.17227 0.82780 1.00000
  Mn4 Mn 0.67564 0.67564 0.32530 1.00000
  Mn5 Mn 0.81677 0.81677 0.81798 1.00000
  Mn6 Mn 0.31807 0.31807 0.31678 1.00000
  V1 V 0.68429 0.68429 0.68495 1.00000
  V2 V 0.18530 0.18530 0.18462 1.00000
  Ni1 Ni 0.60408 0.60408 0.89641 1.00000
  Ni2 Ni 0.10618 0.10618 0.39412 1.00000
  Ni3 Ni 0.89448 0.89448 0.60631 1.00000
  Ni4 Ni 0.39603 0.39603 0.10393 1.00000
  Ni5 Ni 0.11303 0.11303 0.61346 1.00000
  Ni6 Ni 0.61310 0.61310 0.11274 1.00000
  Ni7 Ni 0.38626 0.38626 0.88686 1.00000
  Ni8 Ni 0.88670 0.88670 0.38615 1.00000
  Ni9 Ni 0.74937 0.25141 0.74941 1.00000
  Ni10 Ni 0.25079 0.75175 0.24920 1.00000
  Ni11 Ni 0.25141 0.74937 0.74941 1.00000
  Ni12 Ni 0.75175 0.25079 0.24920 1.00000
  Ni13 Ni 0.50003 0.99857 0.50083 1.00000
  Ni14 Ni 0.00005 0.49831 0.00075 1.00000
  Ni15 Ni 0.99857 0.50003 0.50083 1.00000
  Ni16 Ni 0.49831 0.00005 0.00075 1.00000
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