Ca14GaAs11

Alexandria ALEX

Alex-ID: agm005239978 · Space group: I4_1/acd (#142)

Alexandria Database API

Basic Information

Formula

Ca14GaAs11

Alex-ID

agm005239978

Elements

Sites

104

Space group

I4_1/acd (#142)

Crystal system

tetragonal

Volume

2,621.36

Å³

Cell a

15.3720

Cell b

15.3720

Cell c

15.3720

α angle

118.57

β angle

118.57

γ angle

92.50

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca14GaAs11

56.00 · 53.8%

4.00 · 3.8%

44.00 · 42.3%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.1501

eV/atom

Corrected total energy

-448.8359

Raw total energy

-448.8358

Electronic Structure

Indirect band gap

0.6018

Direct band gap

0.6018

DOS at Fermi level

-0.2158

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB11C14_0_spg142

Decomposition

Ca14GaAs11

Computed at

2023-04-28 06:54:45.419903

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: agm005239978).

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 agm005239978
data_agm005239978
_cell_length_a     15.37199
_cell_length_b     15.37199
_cell_length_c     15.37199
_cell_angle_alpha  118.56826
_cell_angle_beta   118.56826
_cell_angle_gamma  92.49827
_cell_volume       2621.36457
_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
  Ca1 Ca 0.25922 0.15559 0.15078 1.00000
  Ca2 Ca 0.74519 0.14156 0.65078 1.00000
  Ca3 Ca 0.12661 0.96183 0.52489 1.00000
  Ca4 Ca 0.49078 0.09441 0.34922 1.00000
  Ca5 Ca 0.31305 0.64827 0.02489 1.00000
  Ca6 Ca 0.00154 0.36911 0.27910 1.00000
  Ca7 Ca 0.12500 0.22681 0.60181 1.00000
  Ca8 Ca 0.97681 0.87500 0.60181 1.00000
  Ca9 Ca 0.89827 0.06305 0.52489 1.00000
  Ca10 Ca 0.11911 0.34001 0.86757 1.00000
  Ca11 Ca 0.63089 0.90999 0.63243 1.00000
  Ca12 Ca 0.39156 0.49519 0.15078 1.00000
  Ca13 Ca 0.03817 0.56305 0.16478 1.00000
  Ca14 Ca 0.65999 0.52756 0.77910 1.00000
  Ca15 Ca 0.35173 0.37661 0.66478 1.00000
  Ca16 Ca 0.97244 0.84001 0.22090 1.00000
  Ca17 Ca 0.12500 0.72681 0.10181 1.00000
  Ca18 Ca 0.50154 0.22244 0.63243 1.00000
  Ca19 Ca 0.99078 0.64156 0.39637 1.00000
  Ca20 Ca 0.40559 0.00922 0.65078 1.00000
  Ca21 Ca 0.50481 0.65559 0.89637 1.00000
  Ca22 Ca 0.47681 0.87500 0.10181 1.00000
  Ca23 Ca 0.77319 0.37500 0.89819 1.00000
  Ca24 Ca 0.43695 0.60173 0.47511 1.00000
  Ca25 Ca 0.85844 0.50922 0.60363 1.00000
  Ca26 Ca 0.53817 0.37339 0.47511 1.00000
  Ca27 Ca 0.00481 0.10844 0.84922 1.00000
  Ca28 Ca 0.85173 0.18695 0.97511 1.00000
  Ca29 Ca 0.62500 0.02319 0.89819 1.00000
  Ca30 Ca 0.62339 0.28817 0.97511 1.00000
  Ca31 Ca 0.61911 0.75154 0.77910 1.00000
  Ca32 Ca 0.47244 0.25154 0.13243 1.00000
  Ca33 Ca 0.12339 0.14827 0.33522 1.00000
  Ca34 Ca 0.81305 0.78817 0.66478 1.00000
  Ca35 Ca 0.74846 0.88089 0.22090 1.00000
  Ca36 Ca 0.77756 0.40999 0.27910 1.00000
  Ca37 Ca 0.62661 0.10173 0.16478 1.00000
  Ca38 Ca 0.13089 0.49846 0.72090 1.00000
  Ca39 Ca 0.15999 0.38089 0.13243 1.00000
  Ca40 Ca 0.09001 0.72244 0.72090 1.00000
  Ca41 Ca 0.35844 0.75481 0.34922 1.00000
  Ca42 Ca 0.24519 0.59441 0.60363 1.00000
  Ca43 Ca 0.21183 0.87661 0.02489 1.00000
  Ca44 Ca 0.84441 0.99519 0.10363 1.00000
  Ca45 Ca 0.90559 0.25481 0.39637 1.00000
  Ca46 Ca 0.62500 0.52319 0.39819 1.00000
  Ca47 Ca 0.93695 0.46183 0.83522 1.00000
  Ca48 Ca 0.75922 0.60844 0.10363 1.00000
  Ca49 Ca 0.24846 0.02756 0.86757 1.00000
  Ca50 Ca 0.89156 0.74078 0.89637 1.00000
  Ca51 Ca 0.34441 0.24078 0.84922 1.00000
  Ca52 Ca 0.59001 0.86911 0.36757 1.00000
  Ca53 Ca 0.71183 0.68695 0.33522 1.00000
  Ca54 Ca 0.39827 0.87339 0.83522 1.00000
  Ca55 Ca 0.27756 0.99846 0.36757 1.00000
  Ca56 Ca 0.27319 0.37500 0.39819 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.75000 0.25000 0.50000 1.00000
  Ga4 Ga 0.25000 0.75000 0.50000 1.00000
  As1 As 0.29247 0.14721 0.59558 1.00000
  As2 As 0.30312 0.70753 0.85474 1.00000
  As3 As 0.44688 0.54247 0.64526 1.00000
  As4 As 0.56947 0.43672 0.13991 1.00000
  As5 As 0.18672 0.54681 0.36725 1.00000
  As6 As 0.69837 0.60279 0.64526 1.00000
  As7 As 0.25000 0.25000 0.00000 1.00000
  As8 As 0.07044 0.20319 0.13991 1.00000
  As9 As 0.19837 0.55312 0.09558 1.00000
  As10 As 0.68053 0.32044 0.36725 1.00000
  As11 As 0.38362 0.38362 0.26724 1.00000
  As12 As 0.79247 0.19688 0.14526 1.00000
  As13 As 0.39721 0.04247 0.09558 1.00000
  As14 As 0.79681 0.93672 0.86725 1.00000
  As15 As 0.67956 0.04681 0.36009 1.00000
  As16 As 0.68672 0.31947 0.63991 1.00000
  As17 As 0.85279 0.44837 0.14526 1.00000
  As18 As 0.11638 0.11638 0.73276 1.00000
  As19 As 0.06328 0.93053 0.86009 1.00000
  As20 As 0.86638 0.63362 0.50000 1.00000
  As21 As 0.17956 0.81947 0.63275 1.00000
  As22 As 0.50000 0.00000 0.50000 1.00000
  As23 As 0.95319 0.31328 0.63275 1.00000
  As24 As 0.05163 0.64721 0.85474 1.00000
  As25 As 0.06947 0.92956 0.13275 1.00000
  As26 As 0.45319 0.82044 0.63991 1.00000
  As27 As 0.94688 0.30163 0.90442 1.00000
  As28 As 0.35279 0.20753 0.40442 1.00000
  As29 As 0.63362 0.13362 0.76724 1.00000
  As30 As 0.29681 0.42956 0.86009 1.00000
  As31 As 0.95753 0.05312 0.35474 1.00000
  As32 As 0.75000 0.75000 0.00000 1.00000
  As33 As 0.61638 0.88362 0.00000 1.00000
  As34 As 0.88362 0.61638 0.00000 1.00000
  As35 As 0.55163 0.69688 0.40442 1.00000
  As36 As 0.00000 0.50000 0.50000 1.00000
  As37 As 0.13362 0.36638 0.50000 1.00000
  As38 As 0.89721 0.80163 0.35474 1.00000
  As39 As 0.80312 0.94837 0.59558 1.00000
  As40 As 0.36638 0.86638 0.23276 1.00000
  As41 As 0.45753 0.10279 0.90442 1.00000
  As42 As 0.57044 0.43053 0.86725 1.00000
  As43 As 0.18053 0.81328 0.36009 1.00000
  As44 As 0.56328 0.70319 0.13275 1.00000

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