BaSiC
弹性数据 ELAMP-ID: mp-1009828 · Space group: I4mm (#107)
Basic Information
Formula
BaSiC
MP-ID
mp-1009828
Elements
3
Sites
3
Density
3.1481
g/cm³
Volume
93.59
ų
Cell a
5.2618
Å
Cell b
5.2618
Å
Cell c
5.2618
Å
α Angle
125.26
°
β Angle
125.26
°
γ Angle
81.11
°
Space Group
I4mm
Point Group
4mm
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 |
|---|---|---|---|
| 21.47 | 4.1395 | 99.0 | (1,0,0) |
| 22.24 | 3.9977 | 53.9 | (1,1,-1) |
| 26.04 | 3.4212 | 100.0 | (0,0,1) |
| 34.51 | 2.5993 | 69.4 | (1,1,0) |
| 37.16 | 2.4192 | 37.7 | (1,-1,1) |
| 38.57 | 2.3344 | 43.8 | (2,1,-1) |
| 43.32 | 2.0887 | 33.7 | (1,0,1) |
| 43.74 | 2.0697 | 35.4 | (2,0,0) |
| 45.37 | 1.9989 | 5.3 | (2,2,-2) |
| 53.06 | 1.7259 | 13.4 | (2,2,-1) |
| 53.57 | 1.7106 | 12.6 | (0,0,2) |
| 54.64 | 1.6799 | 31.0 | (2,1,0) |
| 58.37 | 1.5810 | 7.1 | (2,-1,1) |
| 58.71 | 1.5727 | 14.8 | (1,1,1) |
| 60.04 | 1.5409 | 9.3 | (3,1,-1) |
| 60.51 | 1.5300 | 17.5 | (1,-1,2) |
| 61.03 | 1.5183 | 14.5 | (3,2,-2) |
| 65.30 | 1.4290 | 21.7 | (2,0,1) |
| 67.93 | 1.3798 | 8.1 | (3,0,0) |
| 70.69 | 1.3326 | 1.2 | (3,3,-3) |
| 71.26 | 1.3234 | 8.0 | (1,0,2) |
| 72.76 | 1.2997 | 5.4 | (2,2,0) |
| 73.66 | 1.2860 | 16.8 | (3,2,-1) |
| 76.76 | 1.2417 | 3.9 | (3,3,-2) |
Energy Properties
Formation Energy/atom
0.58650
eV/atom
Energy/atom
-4.93859
eV/atom
Energy above Hull
0.8536
eV/atom
Uncorrected Energy
-4.9386
eV/atom
Volume/atom
31.20
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0.322
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
24.222
GPa
GVRH
20.550
GPa
Young's Modulus E
48.059
GPa
Poisson Ratio ν
0.169
Pugh Ratio K/G
1.179
Vickers Hardness Est.
6.671
GPa
Ductility
Ductile
Anisotropy
1.295
Lame λ
10.522
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.333
Element Family
Alkali-AlkEarth
Solute Fraction
0.667
Interstitial Fraction
0.667
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.2950
Homogeneous Poisson ν
0.1690
Debye Temperature
436.4
K
Sound Velocity
2,811.6
m/s
Homogeneity
0.1690
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009828
Reference Citation
The crystal structure and related material properties of BaSiC were obtained from the Materials Project database (MP-ID: mp-1009828, 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_BaSiC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.26180856
_cell_length_b 5.26180856
_cell_length_c 5.26180856
_cell_angle_alpha 125.25636654
_cell_angle_beta 125.25636654
_cell_angle_gamma 81.11383292
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSiC
_chemical_formula_sum 'Ba1 Si1 C1'
_cell_volume 93.58578217
_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 0.98979200 0.98979200 0.00000000 1.0
Si Si1 1 0.41728000 0.41728000 0.00000000 1.0
C C2 1 0.63092700 0.63092700 0.00000000 1.0
