Ba(CdP)2
Elasticity Data ELAMP-ID: mp-8279 · Space group: P-3m1 (#164)
Basic Information
Formula
Ba(CdP)2
MP-ID
mp-8279
Elements
3
Sites
5
Density
5.4238
g/cm³
Volume
129.84
ų
Cell a
4.4372
Å
Cell b
4.4372
Å
Cell c
7.6149
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 11.62 | 7.6149 | 2.2 | (0,0,0,1) |
| 23.36 | 3.8074 | 1.1 | (0,0,0,2) |
| 25.97 | 3.4307 | 100.0 | (1,0,-1,1) |
| 33.12 | 2.7047 | 62.6 | (1,0,-1,2) |
| 35.36 | 2.5383 | 15.0 | (0,0,0,3) |
| 40.67 | 2.2186 | 49.4 | (2,-1,-1,0) |
| 42.69 | 2.1180 | 15.2 | (1,0,-1,3) |
| 47.43 | 1.9169 | 1.2 | (2,-1,-1,2) |
| 48.89 | 1.8630 | 17.5 | (2,0,-2,1) |
| 53.41 | 1.7153 | 15.5 | (2,0,-2,2) |
| 53.73 | 1.7059 | 11.6 | (1,0,-1,4) |
| 54.97 | 1.6705 | 24.4 | (2,-1,-1,3) |
| 60.43 | 1.5320 | 5.2 | (2,0,-2,3) |
| 60.82 | 1.5230 | 1.5 | (0,0,0,5) |
| 65.42 | 1.4267 | 14.4 | (3,-1,-2,1) |
| 65.98 | 1.4158 | 6.2 | (1,0,-1,5) |
| 69.23 | 1.3570 | 14.0 | (3,-1,-2,2) |
| 69.51 | 1.3523 | 5.3 | (2,0,-2,4) |
| 74.01 | 1.2809 | 5.4 | (3,0,-3,0) |
| 74.01 | 1.2809 | 2.7 | (0,3,-3,0) |
| 75.40 | 1.2606 | 5.4 | (3,-1,-2,3) |
| 75.76 | 1.2556 | 4.7 | (2,-1,-1,5) |
| 79.54 | 1.2051 | 5.2 | (1,0,-1,6) |
| 80.47 | 1.1935 | 3.6 | (2,0,-2,5) |
Energy Properties
Formation Energy/atom
-0.56520
eV/atom
Energy/atom
-3.49919
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.6434
eV/atom
Volume/atom
25.97
ų
c/a Ratio
1.7161
Electronic Properties
Metallic
Non-metal
Band Gap
0.682
eV
Direct Gap
Yes
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
50.707
GPa
GVRH
32.604
GPa
Young's Modulus E
80.548
GPa
Poisson Ratio ν
0.235
Pugh Ratio K/G
1.555
Vickers Hardness Est.
6.160
GPa
Ductility
Ductile
Anisotropy
0.120
Lame λ
28.971
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cd · 0.400
Element Family
4d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1200
Homogeneous Poisson ν
0.2350
Debye Temperature
311.2
K
Sound Velocity
2,717.3
m/s
Homogeneity
0.2350
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-8279
Reference Citation
The crystal structure and related material properties of Ba(CdP)2 were obtained from the Materials Project database (MP-ID: mp-8279, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ba(CdP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.43720077
_cell_length_b 4.43720063
_cell_length_c 7.61485279
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000097
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(CdP)2
_chemical_formula_sum 'Ba1 Cd2 P2'
_cell_volume 129.84053166
_cell_formula_units_Z 1
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
Ba Ba0 1 -0.00000000 0.00000000 0.00000000 1.0
Cd Cd1 1 0.66666700 0.33333300 0.36968804 1.0
Cd Cd2 1 0.33333300 0.66666700 0.63031196 1.0
P P3 1 0.66666700 0.33333300 0.73157145 1.0
P P4 1 0.33333300 0.66666700 0.26842855 1.0
