Basic Information
Formula
Ca3(InAs2)2
MP-ID
mp-650513
Elements
3
Sites
18
Density
4.6161
g/cm³
Volume
467.33
ų
Cell a
4.3327
Å
Cell b
6.6644
Å
Cell c
16.1848
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnnm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.93 | 8.0924 | 21.9 | (0,0,2) |
| 14.37 | 6.1624 | 15.5 | (0,1,1) |
| 17.24 | 5.1444 | 24.7 | (0,1,2) |
| 21.19 | 4.1932 | 3.3 | (0,1,3) |
| 21.23 | 4.1853 | 44.9 | (1,0,1) |
| 21.97 | 4.0462 | 15.7 | (0,0,4) |
| 24.51 | 3.6325 | 31.2 | (1,1,0) |
| 25.13 | 3.5443 | 1.2 | (1,1,1) |
| 25.76 | 3.4587 | 3.5 | (0,1,4) |
| 26.38 | 3.3781 | 28.6 | (1,0,3) |
| 26.75 | 3.3322 | 50.5 | (0,2,0) |
| 26.90 | 3.3139 | 15.3 | (1,1,2) |
| 27.33 | 3.2637 | 2.7 | (0,2,1) |
| 28.98 | 3.0812 | 3.0 | (0,2,2) |
| 30.71 | 2.9117 | 14.9 | (0,1,5) |
| 31.56 | 2.8350 | 30.1 | (0,2,3) |
| 33.14 | 2.7030 | 2.5 | (1,1,4) |
| 33.21 | 2.6975 | 3.5 | (0,0,6) |
| 34.40 | 2.6069 | 10.1 | (1,2,1) |
| 34.59 | 2.5932 | 100.0 | (1,0,5) |
| 34.88 | 2.5722 | 6.5 | (0,2,4) |
| 35.76 | 2.5110 | 44.7 | (1,2,2) |
| 35.92 | 2.5004 | 6.6 | (0,1,6) |
| 37.21 | 2.4167 | 1.3 | (1,1,5) |
Energy Properties
Formation Energy/atom
-1.03145
eV/atom
Energy/atom
-14.93169
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.9317
eV/atom
Volume/atom
25.96
ų
c/a Ratio
3.7356
Electronic Properties
Metallic
Metal
Band Gap
0
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
As · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
0.8481
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.697%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5169
smaller = more stable mixing
VEC
2.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.896
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-650513
Reference Citation
The crystal structure and related material properties of Ca3(InAs2)2 were obtained from the Materials Project database (MP-ID: mp-650513, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Ca3(InAs2)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.33265079
_cell_length_b 6.66438523
_cell_length_c 16.18483173
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3(InAs2)2
_chemical_formula_sum 'Ca6 In4 As8'
_cell_volume 467.32817818
_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 0.00000000 0.27731632 0.80455458 1.0
Ca Ca1 1 0.50000000 0.77731632 0.69544542 1.0
Ca Ca2 1 -0.00000000 0.72268368 0.19544542 1.0
Ca Ca3 1 0.50000000 0.22268368 0.30455458 1.0
Ca Ca4 1 0.00000000 -0.00000000 -0.00000000 1.0
Ca Ca5 1 0.50000000 0.50000000 0.50000000 1.0
In In6 1 0.00000000 0.86084375 0.41183911 1.0
In In7 1 0.50000000 0.36084375 0.08816089 1.0
In In8 1 -0.00000000 0.13915625 0.58816089 1.0
In In9 1 0.50000000 0.63915625 0.91183911 1.0
As As10 1 0.50000000 0.24351039 0.92950754 1.0
As As11 1 0.50000000 0.75648961 0.07049246 1.0
As As12 1 -0.00000000 0.22998414 0.17231872 1.0
As As13 1 -0.00000000 0.25648961 0.42950754 1.0
As As14 1 0.50000000 0.72998414 0.32768128 1.0
As As15 1 0.00000000 0.77001586 0.82768128 1.0
As As16 1 -0.00000000 0.74351039 0.57049246 1.0
As As17 1 0.50000000 0.27001586 0.67231872 1.0
