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PmNd2MnS5

Alexandria ALEX

Alex-ID: agm005159678 · Space group: Cmc2_1 (#36)

Basic Information

Formula
PmNd2MnS5
Alex-ID
agm005159678
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
400.55
ų
Cell a
3.9485
Å
Cell b
8.6251
Å
Cell c
12.0822
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmNd2MnS5
Pm
2.00 · 11.1%
Nd
4.00 · 22.2%
Mn
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-2.0731
eV/atom
Corrected total energy
-125.5198
eV
Raw total energy
-118.8852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0401
eV
DOS at Fermi level
6.7153
Total magnetisation
8.6339
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

PmNdS3 Nd2S3 Mn MnS

Computed at

2023-01-19 13:53:23.451037

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: agm005159678).

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 agm005159678
data_agm005159678
_cell_length_a     3.94851
_cell_length_b     8.62511
_cell_length_c     12.08216
_cell_angle_alpha  89.99948
_cell_angle_beta   90.00001
_cell_angle_gamma  103.23312
_cell_volume       400.54768
_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 0.81968 0.63929 0.52796 1.00000
  Pm2 Pm 0.18031 0.36070 0.02797 1.00000
  Nd1 Nd 0.87688 0.75392 0.84628 1.00000
  Nd2 Nd 0.11786 0.23578 0.69104 1.00000
  Nd3 Nd 0.12312 0.24608 0.34628 1.00000
  Nd4 Nd 0.88213 0.76422 0.19104 1.00000
  Mn1 Mn 0.54677 0.09406 0.92362 1.00000
  Mn2 Mn 0.45324 0.90596 0.42362 1.00000
  S1 S 0.34540 0.69075 0.01785 1.00000
  S2 S 0.68218 0.36433 0.85768 1.00000
  S3 S 0.49145 0.98301 0.75092 1.00000
  S4 S 0.29956 0.59914 0.69339 1.00000
  S5 S 0.98907 0.97782 0.51523 1.00000
  S6 S 0.65461 0.30925 0.51785 1.00000
  S7 S 0.31781 0.63565 0.35767 1.00000
  S8 S 0.50855 0.01700 0.25092 1.00000
  S9 S 0.70044 0.40085 0.19339 1.00000
  S10 S 0.01094 0.02220 0.01522 1.00000
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