Basic Information
Formula
Ca2As
MP-ID
mp-10106
Elements
2
Sites
6
Density
3.1306
g/cm³
Volume
164.51
ų
Cell a
4.5623
Å
Cell b
4.5623
Å
Cell c
8.5374
Å
α Angle
105.50
°
β Angle
105.50
°
γ Angle
90.01
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
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 |
|---|---|---|---|
| 11.19 | 7.9038 | 2.5 | (0,0,1) |
| 20.26 | 4.3836 | 23.5 | (1,0,-1) |
| 20.26 | 4.3832 | 23.5 | (1,0,0) |
| 22.50 | 3.9519 | 14.3 | (0,0,2) |
| 25.83 | 3.4494 | 2.8 | (1,0,-2) |
| 25.83 | 3.4494 | 2.8 | (0,1,-2) |
| 25.83 | 3.4488 | 5.6 | (1,0,1) |
| 27.65 | 3.2264 | 30.5 | (1,-1,0) |
| 27.65 | 3.2257 | 30.5 | (1,1,-1) |
| 29.91 | 2.9871 | 51.3 | (1,-1,1) |
| 29.92 | 2.9868 | 25.6 | (1,1,-2) |
| 29.92 | 2.9863 | 25.6 | (1,1,0) |
| 34.03 | 2.6346 | 33.3 | (0,0,3) |
| 34.51 | 2.5988 | 27.8 | (1,0,-3) |
| 34.52 | 2.5983 | 27.8 | (1,0,2) |
| 35.93 | 2.4993 | 80.3 | (1,-1,2) |
| 35.93 | 2.4992 | 40.2 | (1,1,-3) |
| 35.94 | 2.4986 | 40.1 | (1,1,1) |
| 39.50 | 2.2812 | 100.0 | (2,0,-1) |
| 44.39 | 2.0407 | 1.3 | (1,-1,3) |
| 44.78 | 2.0240 | 7.2 | (1,0,-4) |
| 44.78 | 2.0240 | 7.2 | (0,1,-4) |
| 44.78 | 2.0238 | 3.1 | (2,-1,-1) |
| 44.78 | 2.0237 | 14.4 | (1,0,3) |
Energy Properties
Formation Energy/atom
-1.11049
eV/atom
Energy/atom
-10.70520
eV/atom
Energy above Hull
0.0471
eV/atom
Uncorrected Energy
-10.7052
eV/atom
Volume/atom
27.42
ų
c/a Ratio
1.8713
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0008
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
37.761
GPa
GVRH
29.961
GPa
Young's Modulus E
71.083
GPa
Poisson Ratio ν
0.186
Pugh Ratio K/G
1.260
Vickers Hardness Est.
8.149
GPa
Ductility
Ductile
Anisotropy
0.182
Lame λ
17.787
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.667
Element Family
Alkali-AlkEarth
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1820
Homogeneous Poisson ν
0.1860
Debye Temperature
419.4
K
Sound Velocity
3,410.3
m/s
Homogeneity
0.1860
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10106
Reference Citation
The crystal structure and related material properties of Ca2As were obtained from the Materials Project database (MP-ID: mp-10106, 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_Ca2As
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.56231270
_cell_length_b 4.56231252
_cell_length_c 8.53744470
_cell_angle_alpha 105.50404597
_cell_angle_beta 105.50405067
_cell_angle_gamma 90.01324675
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2As
_chemical_formula_sum 'Ca4 As2'
_cell_volume 164.51441450
_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 0.50000000 0.00000000 -0.00000000 1.0
Ca Ca1 1 0.00000000 0.50000000 -0.00000000 1.0
Ca Ca2 1 0.32081307 0.32081307 0.64163632 1.0
Ca Ca3 1 0.67918693 0.67918693 0.35836368 1.0
As As4 1 0.13431404 0.13431404 0.26857900 1.0
As As5 1 0.86568596 0.86568596 0.73142100 1.0
