Na5Co2As2(CO7)2

Alexandria ALEX

Alex-ID: agm010140741 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula

Na5Co2As2(CO7)2

Alex-ID

agm010140741

Elements

Sites

Space group

P1 (#1)

Crystal system

triclinic

Volume

975.79

Å³

Cell a

6.7664

Cell b

9.1306

Cell c

15.7988

α angle

91.30

β angle

89.95

γ angle

90.44

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na5Co2As2(CO7)2

15.00 · 20.0%

6.00 · 8.0%

42.00 · 56.0%

Energy & Stability

Energy above hull

0.0138

eV/atom

Formation energy

-1.8752

eV/atom

Corrected total energy

-494.6502

Raw total energy

-453.9101

Electronic Structure

Indirect band gap

0.0636

Direct band gap

0.0636

DOS at Fermi level

12.5030

Total magnetisation

9.1848

μB

Additional Information

Prototype ID

A2B2C2D5E14_33_spg1

Decomposition

Na5Co2As2(CO7)2

Computed at

2024-08-27 07:07:25.074855

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: agm010140741).

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 agm010140741
data_agm010140741
_cell_length_a     6.76641
_cell_length_b     9.13059
_cell_length_c     15.79885
_cell_angle_alpha  91.30044
_cell_angle_beta   89.94907
_cell_angle_gamma  90.43716
_cell_volume       975.79334
_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
  Na1 Na 0.26011 0.07638 0.73991 1.00000
  Na2 Na 0.00381 0.24888 0.25348 1.00000
  Na3 Na 0.49368 0.24824 0.25415 1.00000
  Na4 Na 0.00019 0.25290 0.57490 1.00000
  Na5 Na 0.49067 0.25492 0.57190 1.00000
  Na6 Na 0.00248 0.24114 0.92578 1.00000
  Na7 Na 0.49684 0.24038 0.92561 1.00000
  Na8 Na 0.50413 0.75312 0.08295 1.00000
  Na9 Na 0.99992 0.75576 0.08074 1.00000
  Na10 Na 0.50632 0.74987 0.41811 1.00000
  Na11 Na 0.99605 0.75373 0.41426 1.00000
  Na12 Na 0.98107 0.73320 0.75013 1.00000
  Na13 Na 0.74972 0.92559 0.25681 1.00000
  Na14 Na 0.73952 0.92017 0.59133 1.00000
  Na15 Na 0.74071 0.91364 0.92177 1.00000
  Co1 Co 0.74893 0.34609 0.07492 1.00000
  Co2 Co 0.75060 0.35055 0.40578 1.00000
  Co3 Co 0.75090 0.33831 0.73664 1.00000
  Co4 Co 0.25162 0.66565 0.26199 1.00000
  Co5 Co 0.25068 0.66737 0.59851 1.00000
  Co6 Co 0.25554 0.65349 0.92605 1.00000
  As1 As 0.24975 0.42464 0.09773 1.00000
  As2 As 0.24819 0.43087 0.43390 1.00000
  As3 As 0.25102 0.41989 0.75577 1.00000
  As4 As 0.75049 0.58456 0.23375 1.00000
  As5 As 0.74783 0.58326 0.56763 1.00000
  As6 As 0.75187 0.57281 0.90039 1.00000
  C1 C 0.74884 0.06247 0.09321 1.00000
  C2 C 0.74785 0.06426 0.42499 1.00000
  C3 C 0.76286 0.06369 0.76218 1.00000
  C4 C 0.25025 0.93245 0.24027 1.00000
  C5 C 0.24553 0.92549 0.57684 1.00000
  C6 C 0.24934 0.92661 0.90662 1.00000
  O1 O 0.24689 0.06986 0.23595 1.00000
  O2 O 0.24626 0.06309 0.57122 1.00000
  O3 O 0.25032 0.06328 0.88985 1.00000
  O4 O 0.74831 0.11906 0.01814 1.00000
  O5 O 0.74715 0.12848 0.35191 1.00000
  O6 O 0.75211 0.11636 0.68564 1.00000
  O7 O 0.74687 0.15093 0.15911 1.00000
  O8 O 0.74641 0.14556 0.49348 1.00000
  O9 O 0.74859 0.15879 0.82557 1.00000
  O10 O 0.04627 0.31991 0.07484 1.00000
  O11 O 0.45056 0.32001 0.07378 1.00000
  O12 O 0.04778 0.32087 0.41240 1.00000
  O13 O 0.45260 0.32537 0.41533 1.00000
  O14 O 0.05546 0.30525 0.72968 1.00000
  O15 O 0.44856 0.30790 0.73302 1.00000
  O16 O 0.25099 0.46654 0.20609 1.00000
  O17 O 0.74956 0.41792 0.28096 1.00000
  O18 O 0.24378 0.47314 0.54313 1.00000
  O19 O 0.74471 0.41540 0.61296 1.00000
  O20 O 0.24220 0.45746 0.86466 1.00000
  O21 O 0.74919 0.41002 0.95093 1.00000
  O22 O 0.24989 0.58966 0.04380 1.00000
  O23 O 0.75001 0.56100 0.12509 1.00000
  O24 O 0.25012 0.59313 0.38090 1.00000
  O25 O 0.76134 0.56293 0.45877 1.00000
  O26 O 0.24976 0.58823 0.70945 1.00000
  O27 O 0.76699 0.54010 0.79324 1.00000
  O28 O 0.55384 0.69615 0.26215 1.00000
  O29 O 0.94914 0.69634 0.26175 1.00000
  O30 O 0.54550 0.69528 0.58850 1.00000
  O31 O 0.94627 0.69413 0.60065 1.00000
  O32 O 0.55124 0.68164 0.92961 1.00000
  O33 O 0.94841 0.68700 0.92982 1.00000
  O34 O 0.25188 0.84133 0.17543 1.00000
  O35 O 0.24388 0.82944 0.51372 1.00000
  O36 O 0.23959 0.82684 0.84556 1.00000
  O37 O 0.25224 0.86582 0.31359 1.00000
  O38 O 0.24857 0.86144 0.65064 1.00000
  O39 O 0.25952 0.87559 0.98241 1.00000
  O40 O 0.75144 0.92210 0.10195 1.00000
  O41 O 0.75000 0.92303 0.42890 1.00000
  O42 O 0.78638 0.92754 0.77449 1.00000

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