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NdCO4

Alexandria ALEX

Alex-ID: agm005259245 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
NdCO4
Alex-ID
agm005259245
Elements
3
Sites
108
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
1,345.31
ų
Cell a
12.5047
Å
Cell b
12.5047
Å
Cell c
9.9345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdCO4
Nd
18.00 · 16.7%
C
18.00 · 16.7%
O
72.00 · 66.7%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-2.5090
eV/atom
Corrected total energy
-879.9005
eV
Raw total energy
-829.3356
eV

Electronic Structure

Indirect band gap
0.0657
eV
Direct band gap
0.0709
eV
DOS at Fermi level
24.0486
Total magnetisation
18.3003
μB

Additional Information

Prototype ID

ABC4_312_spg174

Decomposition

Nd2CO5 Nd(CO3)2 NdO5

Computed at

2024-10-20 06:32:52

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: agm005259245).

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 agm005259245
data_agm005259245
_cell_length_a     12.50469
_cell_length_b     12.50469
_cell_length_c     9.93452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       1345.31355
_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 0.56247 0.78394 0.75898 1.00000
  Nd2 Nd 0.22148 0.43753 0.75898 1.00000
  Nd3 Nd 0.21606 0.77852 0.75898 1.00000
  Nd4 Nd 0.56247 0.78394 0.24102 1.00000
  Nd5 Nd 0.22148 0.43753 0.24102 1.00000
  Nd6 Nd 0.21606 0.77852 0.24102 1.00000
  Nd7 Nd 0.89491 0.44903 0.74390 1.00000
  Nd8 Nd 0.55411 0.10509 0.74390 1.00000
  Nd9 Nd 0.55097 0.44589 0.74390 1.00000
  Nd10 Nd 0.89491 0.44903 0.25610 1.00000
  Nd11 Nd 0.55411 0.10509 0.25610 1.00000
  Nd12 Nd 0.55097 0.44589 0.25610 1.00000
  Nd13 Nd 0.88201 0.77048 0.74566 1.00000
  Nd14 Nd 0.88846 0.11799 0.74566 1.00000
  Nd15 Nd 0.22952 0.11154 0.74566 1.00000
  Nd16 Nd 0.88201 0.77048 0.25434 1.00000
  Nd17 Nd 0.88846 0.11799 0.25434 1.00000
  Nd18 Nd 0.22952 0.11154 0.25434 1.00000
  C1 C 0.83777 0.30730 0.00000 1.00000
  C2 C 0.46953 0.16223 0.00000 1.00000
  C3 C 0.69270 0.53047 0.00000 1.00000
  C4 C 0.44509 0.87062 0.00000 1.00000
  C5 C 0.42553 0.55491 0.00000 1.00000
  C6 C 0.12938 0.57447 0.00000 1.00000
  C7 C 0.80261 0.83440 0.00000 1.00000
  C8 C 0.03179 0.19739 0.00000 1.00000
  C9 C 0.16560 0.96821 0.00000 1.00000
  C10 C 0.75709 0.53802 0.50000 1.00000
  C11 C 0.78093 0.24291 0.50000 1.00000
  C12 C 0.46198 0.21907 0.50000 1.00000
  C13 C 0.11167 0.90780 0.50000 1.00000
  C14 C 0.79613 0.88833 0.50000 1.00000
  C15 C 0.09220 0.20387 0.50000 1.00000
  C16 C 0.50879 0.86741 0.50000 1.00000
  C17 C 0.35862 0.49121 0.50000 1.00000
  C18 C 0.13259 0.64138 0.50000 1.00000
  O1 O 0.84894 0.41665 0.00000 1.00000
  O2 O 0.56771 0.15106 0.00000 1.00000
  O3 O 0.58335 0.43229 0.00000 1.00000
  O4 O 0.83376 0.25643 0.88556 1.00000
  O5 O 0.42267 0.16624 0.88556 1.00000
  O6 O 0.74357 0.57733 0.88556 1.00000
  O7 O 0.83376 0.25643 0.11444 1.00000
  O8 O 0.42267 0.16624 0.11444 1.00000
  O9 O 0.74357 0.57733 0.11444 1.00000
  O10 O 0.50522 0.81113 0.00000 1.00000
  O11 O 0.30592 0.49478 0.00000 1.00000
  O12 O 0.18887 0.69408 0.00000 1.00000
  O13 O 0.48401 0.58436 0.88617 1.00000
  O14 O 0.10035 0.51599 0.88617 1.00000
  O15 O 0.41564 0.89965 0.88617 1.00000
  O16 O 0.48401 0.58436 0.11383 1.00000
  O17 O 0.10035 0.51599 0.11383 1.00000
  O18 O 0.41564 0.89965 0.11383 1.00000
  O19 O 0.90224 0.82658 0.00000 1.00000
  O20 O 0.92434 0.09776 0.00000 1.00000
  O21 O 0.17342 0.07566 0.00000 1.00000
  O22 O 0.75390 0.83610 0.88601 1.00000
  O23 O 0.08221 0.24610 0.88601 1.00000
  O24 O 0.16390 0.91779 0.88601 1.00000
  O25 O 0.75390 0.83610 0.11399 1.00000
  O26 O 0.08221 0.24610 0.11399 1.00000
  O27 O 0.16390 0.91779 0.11399 1.00000
  O28 O 0.83740 0.36212 0.50000 1.00000
  O29 O 0.52472 0.16260 0.50000 1.00000
  O30 O 0.63788 0.47528 0.50000 1.00000
  O31 O 0.81644 0.56947 0.61333 1.00000
  O32 O 0.75303 0.18356 0.61333 1.00000
  O33 O 0.43053 0.24697 0.61333 1.00000
  O34 O 0.81644 0.56947 0.38667 1.00000
  O35 O 0.75303 0.18356 0.38667 1.00000
  O36 O 0.43053 0.24697 0.38667 1.00000
  O37 O 0.84944 0.82205 0.50000 1.00000
  O38 O 0.97261 0.15056 0.50000 1.00000
  O39 O 0.17795 0.02739 0.50000 1.00000
  O40 O 0.07919 0.84937 0.61365 1.00000
  O41 O 0.77018 0.92081 0.61365 1.00000
  O42 O 0.15063 0.22982 0.61365 1.00000
  O43 O 0.07919 0.84937 0.38635 1.00000
  O44 O 0.77018 0.92081 0.38635 1.00000
  O45 O 0.15063 0.22982 0.38635 1.00000
  O46 O 0.51866 0.76877 0.50000 1.00000
  O47 O 0.25011 0.48134 0.50000 1.00000
  O48 O 0.23123 0.74989 0.50000 1.00000
  O49 O 0.50493 0.91510 0.61381 1.00000
  O50 O 0.41017 0.49507 0.61381 1.00000
  O51 O 0.08490 0.58983 0.61381 1.00000
  O52 O 0.50493 0.91510 0.38619 1.00000
  O53 O 0.41017 0.49507 0.38619 1.00000
  O54 O 0.08490 0.58983 0.38619 1.00000
  O55 O 0.33333 0.66667 0.74555 1.00000
  O56 O 0.33333 0.66667 0.25445 1.00000
  O57 O 0.66667 0.33333 0.75120 1.00000
  O58 O 0.66667 0.33333 0.24880 1.00000
  O59 O 0.00000 0.00000 0.75570 1.00000
  O60 O 0.00000 0.00000 0.24430 1.00000
  O61 O 0.00505 0.33960 0.69672 1.00000
  O62 O 0.33455 0.99495 0.69672 1.00000
  O63 O 0.66040 0.66545 0.69672 1.00000
  O64 O 0.00505 0.33960 0.30328 1.00000
  O65 O 0.33455 0.99495 0.30328 1.00000
  O66 O 0.66040 0.66545 0.30328 1.00000
  O67 O 0.99538 0.66699 0.80126 1.00000
  O68 O 0.67161 0.00462 0.80126 1.00000
  O69 O 0.33301 0.32839 0.80126 1.00000
  O70 O 0.99538 0.66699 0.19874 1.00000
  O71 O 0.67161 0.00462 0.19874 1.00000
  O72 O 0.33301 0.32839 0.19874 1.00000
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