BaCaO2
Elasticity Data ELAMP-ID: mp-1018097 · Space group: P4/mmm (#123)
Basic Information
Formula
BaCaO2
MP-ID
mp-1018097
Elements
3
Sites
4
Density
4.6325
g/cm³
Volume
75.06
ų
Cell a
3.7603
Å
Cell b
3.7603
Å
Cell c
5.3085
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 16.70 | 5.3085 | 36.9 | (0,0,1) |
| 23.66 | 3.7603 | 33.4 | (1,0,0) |
| 29.10 | 3.0685 | 100.0 | (1,0,1) |
| 33.71 | 2.6589 | 75.1 | (1,1,0) |
| 33.77 | 2.6543 | 37.4 | (0,0,2) |
| 37.84 | 2.3774 | 20.2 | (1,1,1) |
| 41.65 | 2.1685 | 15.6 | (1,0,2) |
| 48.41 | 1.8802 | 25.2 | (2,0,0) |
| 48.46 | 1.8785 | 50.3 | (1,1,2) |
| 51.57 | 1.7723 | 8.5 | (2,0,1) |
| 51.66 | 1.7695 | 2.1 | (0,0,3) |
| 54.57 | 1.6817 | 7.3 | (2,1,0) |
| 57.49 | 1.6031 | 30.7 | (2,1,1) |
| 57.57 | 1.6011 | 15.3 | (1,0,3) |
| 60.33 | 1.5342 | 25.0 | (2,0,2) |
| 63.11 | 1.4731 | 4.8 | (1,1,3) |
| 65.73 | 1.4206 | 8.6 | (2,1,2) |
| 70.88 | 1.3295 | 7.5 | (2,2,0) |
| 71.03 | 1.3271 | 3.7 | (0,0,4) |
| 73.42 | 1.2896 | 3.2 | (2,2,1) |
| 73.49 | 1.2886 | 3.2 | (2,0,3) |
| 75.91 | 1.2534 | 1.5 | (3,0,0) |
| 76.05 | 1.2515 | 2.9 | (1,0,4) |
| 78.39 | 1.2199 | 6.5 | (3,0,1) |
Energy Properties
Formation Energy/atom
-2.86534
eV/atom
Energy/atom
-6.32047
eV/atom
Energy above Hull
0.1995
eV/atom
Uncorrected Energy
-5.9770
eV/atom
Volume/atom
18.77
ų
c/a Ratio
1.4117
Electronic Properties
Metallic
Non-metal
Band Gap
2.140
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
80.465
GPa
GVRH
47.510
GPa
Young's Modulus E
119.091
GPa
Poisson Ratio ν
0.253
Pugh Ratio K/G
1.694
Vickers Hardness Est.
7.333
GPa
Ductility
Ductile
Anisotropy
0.010
Lame λ
48.792
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0100
Homogeneous Poisson ν
0.2530
Debye Temperature
691.3
K
Sound Velocity
3,556.7
m/s
Homogeneity
0.2530
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018097
Reference Citation
The crystal structure and related material properties of BaCaO2 were obtained from the Materials Project database (MP-ID: mp-1018097, 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_BaCaO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.76031100
_cell_length_b 3.76031100
_cell_length_c 5.30851800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaCaO2
_chemical_formula_sum 'Ba1 Ca1 O2'
_cell_volume 75.06211973
_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 0.50000000 0.50000000 0.00000000 1.0
Ca Ca1 1 0.00000000 0.00000000 0.50000000 1.0
O O2 1 0.00000000 0.00000000 0.00000000 1.0
O O3 1 0.50000000 0.50000000 0.50000000 1.0
