Ca2H3Br

弹性数据 ELA

MP-ID: mp-1018656 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Ca2H3Br

MP-ID

mp-1018656

Elements

Sites

Density

2.9952

g/cm³

Volume

90.41

Å³

Cell a

3.9030

Cell b

3.9029

Cell c

6.8535

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.92	6.8535	45.8	(0,0,0,1)
26.00	3.4268	2.7	(0,0,0,2)
26.37	3.3801	7.3	(1,0,-1,0)
26.37	3.3800	7.3	(1,-1,0,0)
26.37	3.3800	7.3	(0,1,-1,0)
29.47	3.0315	3.8	(1,0,-1,1)
29.47	3.0314	96.2	(1,0,-1,-1)
29.47	3.0314	100.0	(1,-1,0,1)
29.47	3.0314	96.2	(0,1,-1,1)
29.47	3.0314	3.8	(0,1,-1,-1)
37.37	2.4064	49.7	(1,0,-1,2)
37.37	2.4064	7.3	(1,0,-1,-2)
37.37	2.4064	7.3	(0,1,-1,2)
37.37	2.4064	57.0	(1,-1,0,2)
37.37	2.4064	49.7	(0,1,-1,-2)
39.44	2.2845	41.7	(0,0,0,3)
46.54	1.9515	27.6	(2,-1,-1,0)
46.54	1.9515	27.6	(1,1,-2,0)
46.54	1.9515	27.6	(1,-2,1,0)
48.07	1.8928	4.0	(1,0,-1,3)
48.07	1.8927	4.3	(1,0,-1,-3)
48.07	1.8927	4.0	(0,1,-1,-3)
48.50	1.8769	2.0	(2,-1,-1,1)
48.50	1.8769	2.0	(2,-1,-1,-1)

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Energy Properties

Formation Energy/atom

-1.01458

eV/atom

Energy/atom

-3.65352

eV/atom

Energy above Hull

0.0903

eV/atom

Uncorrected Energy

-7.3680

eV/atom

Volume/atom

15.07

Å³

c/a Ratio

1.7560

Electronic Properties

Metallic

Non-metal

Band Gap

1.537

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

41.258

GPa

G_VRH

25.652

GPa

Young's Modulus E

63.745

GPa

Poisson Ratio ν

0.242

Pugh Ratio K/G

1.608

Vickers Hardness Est.

4.654

GPa

Ductility

Ductile

Anisotropy

0.513

Lame λ

24.157

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5130

Homogeneous Poisson ν

0.2420

Debye Temperature

495.7

Sound Velocity

3,246.1

m/s

Homogeneity

0.2420

Related Tasks

Related computation task IDs (5)

aaadmqkx aaaegufy aaaeuqbm aaafaqvc aaafbymc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018656

Reference Citation

The crystal structure and related material properties of Ca2H3Br were obtained from the Materials Project database (MP-ID: mp-1018656, 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_Ca2H3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.90296525
_cell_length_b   3.90291472
_cell_length_c   6.85353359
_cell_angle_alpha   89.99981115
_cell_angle_beta   89.99982269
_cell_angle_gamma   119.99987882
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2H3Br
_chemical_formula_sum   'Ca2 H3 Br1'
_cell_volume   90.41270322
_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
  Ca  Ca0  1  0.66667403  0.33333902  0.18575608  1.0
  Ca  Ca1  1  0.33332597  0.66666098  0.81424392  1.0
  H  H2  1  0.66666237  0.33333047  0.85047583  1.0
  H  H3  1  0.33333763  0.66666953  0.14952417  1.0
  H  H4  1  -0.00000000  0.00000000  0.00000000  1.0
  Br  Br5  1  -0.00000000  0.00000000  0.50000000  1.0

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