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Ca6GaN5

Elasticity Data ELA

MP-ID: mp-17875 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ca6GaN5
MP-ID
mp-17875
Elements
3
Sites
24
Density
3.0179
g/cm³
Volume
418.42
ų
Cell a
6.3013
Å
Cell b
6.3013
Å
Cell c
12.1681
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
14.56 6.0840 46.1 (0,0,0,2)
21.88 4.0624 25.0 (1,0,-1,-2)
21.88 4.0624 25.0 (0,1,-1,-2)
21.88 4.0624 100.0 (1,0,-1,2)
28.33 3.1507 1.0 (1,1,-2,0)
28.33 3.1507 1.0 (2,-1,-1,0)
28.33 3.1507 1.0 (1,-2,1,0)
29.28 3.0501 8.9 (1,1,-2,-1)
29.28 3.0501 8.9 (1,1,-2,1)
29.28 3.0501 35.6 (2,-1,-1,1)
29.36 3.0420 15.8 (0,0,0,4)
31.99 2.7978 1.7 (2,-1,-1,-2)
31.99 2.7978 1.7 (1,-2,1,2)
32.82 2.7285 80.7 (2,0,-2,0)
32.82 2.7285 40.4 (2,-2,0,0)
33.73 2.6571 13.4 (1,0,-1,-4)
33.73 2.6571 13.4 (0,1,-1,-4)
33.73 2.6571 53.7 (1,0,-1,4)
36.08 2.4896 4.0 (2,0,-2,-2)
36.08 2.4896 4.0 (0,2,-2,-2)
36.08 2.4896 8.0 (2,0,-2,2)
36.08 2.4896 4.0 (2,-2,0,-2)
36.08 2.4896 4.0 (2,-2,0,2)
36.10 2.4882 17.8 (1,1,-2,-3)
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Energy Properties

Formation Energy/atom
-0.98446
eV/atom
Energy/atom
-9.26081
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.2608
eV/atom
Volume/atom
17.43
ų
c/a Ratio
1.9310

Electronic Properties

Metallic
Non-metal
Band Gap
0.813
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
71.121
GPa
GVRH
28.855
GPa
Young's Modulus E
76.253
GPa
Poisson Ratio ν
0.321
Pugh Ratio K/G
2.465
Vickers Hardness Est.
1.976
GPa
Ductility
Brittle
Anisotropy
3.402
Lame λ
51.884
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.500
Element Family
Alkali-AlkEarth
Solute Fraction
0.500
Interstitial Fraction
0.417

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
3.4020
Homogeneous Poisson ν
0.3210
Debye Temperature
397.5
K
Sound Velocity
3,463.3
m/s
Homogeneity
0.3210

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-17875
Reference Citation

The crystal structure and related material properties of Ca6GaN5 were obtained from the Materials Project database (MP-ID: mp-17875, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ca6GaN5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.30129471
_cell_length_b   6.30129412
_cell_length_c   12.16808912
_cell_angle_alpha   90.00000701
_cell_angle_beta   90.00003389
_cell_angle_gamma   119.99995384
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca6GaN5
_chemical_formula_sum   'Ca12 Ga2 N10'
_cell_volume   418.42031163
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Ca  Ca0  1  0.00000027  0.40931162  0.87715780  1.0
  Ca  Ca1  1  0.59068798  0.59068832  0.87715839  1.0
  Ca  Ca2  1  0.59068799  -0.00000014  0.12284196  1.0
  Ca  Ca3  1  0.40932097  0.00000047  0.62281672  1.0
  Ca  Ca4  1  0.40932023  0.40932101  0.37718334  1.0
  Ca  Ca5  1  0.59067894  -0.00000028  0.37718341  1.0
  Ca  Ca6  1  0.40931148  0.40931155  0.12284237  1.0
  Ca  Ca7  1  -0.00000003  0.59068834  0.12284216  1.0
  Ca  Ca8  1  0.00000034  0.40932114  0.62281650  1.0
  Ca  Ca9  1  0.59067900  0.59067859  0.62281676  1.0
  Ca  Ca10  1  0.40931185  0.00000054  0.87715790  1.0
  Ca  Ca11  1  -0.00000054  0.59067862  0.37718333  1.0
  Ga  Ga12  1  0.00000102  0.00000096  0.74995991  1.0
  Ga  Ga13  1  -0.00000111  -0.00000112  0.25004022  1.0
  N  N14  1  0.70358292  0.00000029  0.74997866  1.0
  N  N15  1  0.29641697  0.29641640  0.74997856  1.0
  N  N16  1  0.29641783  -0.00000006  0.25002141  1.0
  N  N17  1  0.66666630  0.33333327  0.49999992  1.0
  N  N18  1  0.33333313  0.66666688  0.00000011  1.0
  N  N19  1  0.33333310  0.66666678  0.49999985  1.0
  N  N20  1  0.66666689  0.33333373  0.00000015  1.0
  N  N21  1  0.70358319  0.70358244  0.25002218  1.0
  N  N22  1  0.00000027  0.29641761  0.25002146  1.0
  N  N23  1  0.00000001  0.70358304  0.74997793  1.0
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