Ba9Ca3(MoN4)4

Alexandria ALEX

Alex-ID: agm005275656 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Ba9Ca3(MoN4)4

Alex-ID

agm005275656

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

1,307.51

Å³

Cell a

10.1516

Cell b

10.5746

Cell c

12.1802

α angle

90.00

β angle

90.26

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba9Ca3(MoN4)4

18.00 · 28.1%

6.00 · 9.4%

8.00 · 12.5%

32.00 · 50.0%

Energy & Stability

Energy above hull

0.0083

eV/atom

Formation energy

-1.0866

eV/atom

Corrected total energy

-457.2926

Raw total energy

-457.2926

Electronic Structure

Indirect band gap

2.0399

Direct band gap

2.0412

DOS at Fermi level

0.0000

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

A3B4C9D16_2_spg4

Decomposition

Ba2CaMoN4 Ba3MoN4

Computed at

2024-10-06 07:09:12

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: agm005275656).

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 agm005275656
data_agm005275656
_cell_length_a     10.15157
_cell_length_b     10.57457
_cell_length_c     12.18016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.25783
_cell_angle_gamma  90.00000
_cell_volume       1307.50890
_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
  Ba1 Ba 0.62009 0.02931 0.64549 1.00000
  Ba2 Ba 0.87991 0.52931 0.35451 1.00000
  Ba3 Ba 0.11670 0.95202 0.86132 1.00000
  Ba4 Ba 0.38330 0.45202 0.13868 1.00000
  Ba5 Ba 0.38498 0.97557 0.35628 1.00000
  Ba6 Ba 0.11502 0.47557 0.64372 1.00000
  Ba7 Ba 0.88493 0.04276 0.14506 1.00000
  Ba8 Ba 0.61507 0.54276 0.85494 1.00000
  Ba9 Ba 0.30167 0.76903 0.61771 1.00000
  Ba10 Ba 0.19833 0.26903 0.38229 1.00000
  Ba11 Ba 0.78994 0.23198 0.88424 1.00000
  Ba12 Ba 0.71006 0.73198 0.11576 1.00000
  Ba13 Ba 0.69458 0.23386 0.37938 1.00000
  Ba14 Ba 0.80542 0.73386 0.62062 1.00000
  Ba15 Ba 0.20252 0.76218 0.12048 1.00000
  Ba16 Ba 0.29748 0.26218 0.87952 1.00000
  Ba17 Ba 0.96289 0.12709 0.60877 1.00000
  Ba18 Ba 0.53711 0.62709 0.39123 1.00000
  Ca1 Ca 0.46669 0.88291 0.89809 1.00000
  Ca2 Ca 0.03331 0.38291 0.10191 1.00000
  Ca3 Ca 0.04042 0.87894 0.39196 1.00000
  Ca4 Ca 0.45958 0.37894 0.60804 1.00000
  Ca5 Ca 0.53256 0.11005 0.10232 1.00000
  Ca6 Ca 0.96744 0.61005 0.89768 1.00000
  Mo1 Mo 0.29682 0.09478 0.61779 1.00000
  Mo2 Mo 0.20318 0.59478 0.38221 1.00000
  Mo3 Mo 0.78092 0.89978 0.88394 1.00000
  Mo4 Mo 0.71908 0.39978 0.11606 1.00000
  Mo5 Mo 0.72144 0.91202 0.37353 1.00000
  Mo6 Mo 0.77856 0.41202 0.62647 1.00000
  Mo7 Mo 0.21851 0.09247 0.12157 1.00000
  Mo8 Mo 0.28149 0.59247 0.87843 1.00000
  N1 N 0.18697 0.99088 0.52951 1.00000
  N2 N 0.31303 0.49088 0.47049 1.00000
  N3 N 0.67043 0.99754 0.97473 1.00000
  N4 N 0.82957 0.49754 0.02527 1.00000
  N5 N 0.84338 0.01696 0.44411 1.00000
  N6 N 0.65662 0.51696 0.55589 1.00000
  N7 N 0.32682 0.99183 0.03049 1.00000
  N8 N 0.17318 0.49183 0.96951 1.00000
  N9 N 0.42781 0.16558 0.52693 1.00000
  N10 N 0.07219 0.66558 0.47307 1.00000
  N11 N 0.91201 0.81801 0.97026 1.00000
  N12 N 0.58799 0.31801 0.02974 1.00000
  N13 N 0.59619 0.85311 0.47604 1.00000
  N14 N 0.90381 0.35311 0.52396 1.00000
  N15 N 0.09006 0.17291 0.03298 1.00000
  N16 N 0.40994 0.67291 0.96702 1.00000
  N17 N 0.37335 0.99086 0.72784 1.00000
  N18 N 0.12665 0.49086 0.27216 1.00000
  N19 N 0.86770 0.00830 0.78701 1.00000
  N20 N 0.63230 0.50830 0.21299 1.00000
  N21 N 0.63286 0.01111 0.26723 1.00000
  N22 N 0.86714 0.51111 0.73277 1.00000
  N23 N 0.13176 0.98595 0.22254 1.00000
  N24 N 0.36824 0.48595 0.77746 1.00000
  N25 N 0.19566 0.22397 0.68079 1.00000
  N26 N 0.30434 0.72397 0.31921 1.00000
  N27 N 0.66706 0.79256 0.80459 1.00000
  N28 N 0.83294 0.29256 0.19541 1.00000
  N29 N 0.82083 0.78192 0.30879 1.00000
  N30 N 0.67917 0.28192 0.69121 1.00000
  N31 N 0.33241 0.20376 0.19761 1.00000
  N32 N 0.16759 0.70376 0.80239 1.00000

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