Nd3Sm29O48

Alexandria ALEX

Alex-ID: agm008179652 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Nd3Sm29O48

Alex-ID

agm008179652

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

1,336.53

Å³

Cell a

9.5368

Cell b

9.5444

Cell c

15.5749

α angle

90.03

β angle

90.05

γ angle

109.48

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd3Sm29O48

3.00 · 3.8%

29.00 · 36.3%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.0004

eV/atom

Formation energy

-3.8543

eV/atom

Corrected total energy

-697.6350

Raw total energy

-663.9250

Electronic Structure

Indirect band gap

3.7825

Direct band gap

3.8125

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B29C48_0_spg1

Decomposition

Nd2O3 Sm2O3

Computed at

2024-12-09 07:20:49

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: agm008179652).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008179652
data_agm008179652
_cell_length_a     9.53680
_cell_length_b     9.54440
_cell_length_c     15.57490
_cell_angle_alpha  90.02899
_cell_angle_beta   90.05391
_cell_angle_gamma  109.47920
_cell_volume       1336.52919
_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 0.13910 0.85944 0.10989 1.00000
  Nd2 Nd 0.50053 0.00024 0.99973 1.00000
  Nd3 Nd 0.64049 0.35975 0.60948 1.00000
  Sm1 Sm 0.09356 0.84362 0.37561 1.00000
  Sm2 Sm 0.40647 0.65561 0.12553 1.00000
  Sm3 Sm 0.51594 0.98407 0.26621 1.00000
  Sm4 Sm 0.26563 0.23618 0.01560 1.00000
  Sm5 Sm 0.74922 0.74957 0.25078 1.00000
  Sm6 Sm 0.25006 0.25087 0.25026 1.00000
  Sm7 Sm 0.99988 0.49933 0.99985 1.00000
  Sm8 Sm 0.49988 0.99933 0.49985 1.00000
  Sm9 Sm 0.60933 0.39128 0.14097 1.00000
  Sm10 Sm 0.10919 0.89072 0.64073 1.00000
  Sm11 Sm 0.35924 0.64054 0.39080 1.00000
  Sm12 Sm 0.98365 0.51493 0.23481 1.00000
  Sm13 Sm 0.23401 0.26557 0.48411 1.00000
  Sm14 Sm 0.59327 0.34305 0.37469 1.00000
  Sm15 Sm 0.90638 0.15698 0.12518 1.00000
  Sm16 Sm 0.40589 0.65696 0.62499 1.00000
  Sm17 Sm 0.09277 0.84305 0.87450 1.00000
  Sm18 Sm 0.01638 0.48451 0.76569 1.00000
  Sm19 Sm 0.76579 0.73517 0.51559 1.00000
  Sm20 Sm 0.89078 0.10931 0.35930 1.00000
  Sm21 Sm 0.74991 0.75141 0.74987 1.00000
  Sm22 Sm 0.24954 0.24946 0.75036 1.00000
  Sm23 Sm 0.00056 0.50025 0.49973 1.00000
  Sm24 Sm 0.39064 0.60875 0.85905 1.00000
  Sm25 Sm 0.48408 0.01536 0.73427 1.00000
  Sm26 Sm 0.73415 0.76455 0.98410 1.00000
  Sm27 Sm 0.90719 0.15648 0.62482 1.00000
  Sm28 Sm 0.59426 0.34450 0.87490 1.00000
  Sm29 Sm 0.86057 0.14083 0.89037 1.00000
  O1 O 0.39471 0.90462 0.13582 1.00000
  O2 O 0.14887 0.60594 0.12090 1.00000
  O3 O 0.35919 0.39979 0.13030 1.00000
  O4 O 0.75875 0.99901 0.22952 1.00000
  O5 O 0.35045 0.89117 0.37972 1.00000
  O6 O 0.65669 0.64475 0.11557 1.00000
  O7 O 0.96344 0.73221 0.00452 1.00000
  O8 O 0.10597 0.59404 0.36532 1.00000
  O9 O 0.01495 0.28518 0.25639 1.00000
  O10 O 0.12391 0.09797 0.13594 1.00000
  O11 O 0.52665 0.25815 0.01416 1.00000
  O12 O 0.02638 0.75497 0.51471 1.00000
  O13 O 0.49495 0.72338 0.26509 1.00000
  O14 O 0.84422 0.37361 0.11435 1.00000
  O15 O 0.34449 0.87395 0.61418 1.00000
  O16 O 0.37627 0.40546 0.36454 1.00000
  O17 O 0.00323 0.77478 0.23713 1.00000
  O18 O 0.84394 0.85646 0.38527 1.00000
  O19 O 0.53471 0.76525 0.49402 1.00000
  O20 O 0.48438 0.21442 0.24404 1.00000
  O21 O 0.75223 0.00778 0.02014 1.00000
  O22 O 0.24948 0.50860 0.52038 1.00000
  O23 O 0.74062 0.50020 0.27042 1.00000
  O24 O 0.14146 0.10054 0.37016 1.00000
  O25 O 0.85943 0.89994 0.62958 1.00000
  O26 O 0.25896 0.49887 0.72939 1.00000
  O27 O 0.75147 0.49289 0.47839 1.00000
  O28 O 0.24868 0.99371 0.97864 1.00000
  O29 O 0.15644 0.14442 0.61507 1.00000
  O30 O 0.46381 0.23287 0.50460 1.00000
  O31 O 0.51467 0.78531 0.75622 1.00000
  O32 O 0.65546 0.12598 0.38574 1.00000
  O33 O 0.62372 0.59772 0.63553 1.00000
  O34 O 0.99511 0.22368 0.76448 1.00000
  O35 O 0.15572 0.62632 0.88557 1.00000
  O36 O 0.87610 0.90522 0.86412 1.00000
  O37 O 0.97378 0.24502 0.48528 1.00000
  O38 O 0.50339 0.27507 0.73651 1.00000
  O39 O 0.47349 0.74183 0.98583 1.00000
  O40 O 0.34370 0.35613 0.88476 1.00000
  O41 O 0.03507 0.26591 0.99408 1.00000
  O42 O 0.89708 0.40626 0.63449 1.00000
  O43 O 0.98409 0.71455 0.74387 1.00000
  O44 O 0.64958 0.10640 0.62056 1.00000
  O45 O 0.24082 0.00006 0.77028 1.00000
  O46 O 0.64171 0.60069 0.86944 1.00000
  O47 O 0.85117 0.39165 0.87938 1.00000
  O48 O 0.60828 0.09562 0.86400 1.00000

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