Ca4HfN4

弹性数据 ELA

MP-ID: mp-1029730 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Ca4HfN4

MP-ID

mp-1029730

Elements

Sites

Density

4.3197

g/cm³

Volume

303.56

Å³

Cell a

6.1100

Cell b

6.1049

Cell c

9.2732

α Angle

70.76

β Angle

81.31

γ Angle

68.44

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
15.60	5.6793	13.3	(1,0,0)
16.36	5.4198	20.9	(0,1,0)
16.47	5.3811	86.2	(0,1,1)
18.19	4.8767	16.8	(1,1,1)
18.33	4.8400	70.6	(1,0,1)
18.38	4.8262	61.7	(1,1,0)
18.92	4.6911	71.0	(1,0,-1)
20.30	4.3750	44.9	(0,0,2)
21.71	4.0936	56.6	(0,1,-1)
21.98	4.0440	12.7	(0,1,2)
23.07	3.8552	48.1	(1,1,2)
23.53	3.7813	13.1	(1,1,-1)
25.27	3.5246	3.4	(1,0,2)
26.13	3.4100	8.9	(1,0,-2)
26.31	3.3872	22.3	(1,-1,0)
26.60	3.3515	22.3	(1,-1,-1)
29.56	3.0221	7.9	(1,2,1)
29.82	2.9959	8.0	(1,-1,1)
29.82	2.9957	4.8	(0,1,-2)
29.84	2.9938	23.8	(2,1,1)
30.16	2.9633	31.8	(0,1,3)
30.58	2.9233	3.1	(1,-1,-2)
30.80	2.9032	52.3	(1,1,3)
31.26	2.8611	15.5	(1,2,2)

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Energy Properties

Formation Energy/atom

-1.37981

eV/atom

Energy/atom

-13.58198

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.5820

eV/atom

Volume/atom

16.86

Å³

c/a Ratio

1.5177

Electronic Properties

Metallic

Non-metal

Band Gap

1.216

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

88.682

GPa

G_VRH

42.246

GPa

Young's Modulus E

109.371

GPa

Poisson Ratio ν

0.294

Pugh Ratio K/G

2.099

Vickers Hardness Est.

4.504

GPa

Ductility

Brittle

Anisotropy

0.609

Lame λ

60.518

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.444

Element Family

Alkali-AlkEarth

Solute Fraction

0.556

Interstitial Fraction

0.444

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.6090

Homogeneous Poisson ν

0.2940

Debye Temperature

405.1

Sound Velocity

3,490.7

m/s

Homogeneity

0.2940

Related Tasks

Related computation task IDs (4)

aaacgpim aaaclrjm aaadruhv aaaeklkz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029730

Reference Citation

The crystal structure and related material properties of Ca4HfN4 were obtained from the Materials Project database (MP-ID: mp-1029730, 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_Ca4HfN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.11002761
_cell_length_b   6.10490415
_cell_length_c   9.27321968
_cell_angle_alpha   70.75868872
_cell_angle_beta   81.30869647
_cell_angle_gamma   68.44222499
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4HfN4
_chemical_formula_sum   'Ca8 Hf2 N8'
_cell_volume   303.55659226
_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  0.73074697  0.61770727  0.19249343  1.0
  Ca  Ca1  1  0.26925303  0.38229273  0.80750657  1.0
  Ca  Ca2  1  0.75569869  0.24376363  0.99247195  1.0
  Ca  Ca3  1  0.24430131  0.75623637  0.00752805  1.0
  Ca  Ca4  1  0.73638682  0.47532080  0.57428829  1.0
  Ca  Ca5  1  0.26361318  0.52467920  0.42571171  1.0
  Ca  Ca6  1  0.24618112  0.94445762  0.59696874  1.0
  Ca  Ca7  1  0.75381888  0.05554238  0.40303126  1.0
  Hf  Hf8  1  0.71925770  0.84263297  0.76303351  1.0
  Hf  Hf9  1  0.28074230  0.15736703  0.23696649  1.0
  N  N10  1  0.98410130  0.69917109  0.61631415  1.0
  N  N11  1  0.01589870  0.30082891  0.38368585  1.0
  N  N12  1  0.84511469  0.85382104  0.95161825  1.0
  N  N13  1  0.15488531  0.14617896  0.04838175  1.0
  N  N14  1  0.51291076  0.62422724  0.80175687  1.0
  N  N15  1  0.48708924  0.37577276  0.19824313  1.0
  N  N16  1  0.48527256  0.82019941  0.37768989  1.0
  N  N17  1  0.51472744  0.17980059  0.62231011  1.0

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