Ca4ZrN4

弹性数据 ELA

MP-ID: mp-1029660 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Ca4ZrN4

MP-ID

mp-1029660

Elements

Sites

Density

3.3237

g/cm³

Volume

307.32

Å³

Cell a

6.1318

Cell b

6.1308

Cell c

9.3069

α Angle

70.77

β Angle

81.67

γ Angle

68.54

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
10.07	8.7840	3.9	(0,0,1)
15.53	5.7045	11.5	(1,0,0)
16.29	5.4427	3.3	(0,1,0)
16.38	5.4105	40.0	(0,1,1)
18.15	4.8883	6.2	(1,1,1)
18.30	4.8477	18.2	(1,1,0)
18.31	4.8459	19.8	(1,0,1)
18.78	4.7247	24.8	(1,0,-1)
20.22	4.3920	8.4	(0,0,2)
21.64	4.1073	27.4	(0,1,-1)
21.86	4.0661	1.0	(0,1,2)
23.03	3.8615	23.8	(1,1,2)
23.40	3.8020	11.1	(1,1,-1)
25.25	3.5276	5.0	(1,0,2)
25.94	3.4343	6.6	(1,0,-2)
26.20	3.4016	10.1	(1,-1,0)
26.43	3.3723	9.3	(1,-1,-1)
29.44	3.0341	2.8	(1,2,1)
29.73	3.0054	1.3	(0,1,-2)
29.74	3.0037	1.4	(1,-1,1)
29.77	3.0015	8.1	(2,1,1)
30.00	2.9784	22.2	(0,1,3)
30.74	2.9086	60.3	(1,1,3)
31.15	2.8714	3.9	(1,2,2)

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Energy Properties

Formation Energy/atom

-1.34029

eV/atom

Energy/atom

-11.05339

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.0534

eV/atom

Volume/atom

17.07

Å³

c/a Ratio

1.5178

Electronic Properties

Metallic

Non-metal

Band Gap

1.235

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

86.996

GPa

G_VRH

41.251

GPa

Young's Modulus E

106.863

GPa

Poisson Ratio ν

0.295

Pugh Ratio K/G

2.109

Vickers Hardness Est.

4.360

GPa

Ductility

Brittle

Anisotropy

0.553

Lame λ

59.495

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

0.5530

Homogeneous Poisson ν

0.2950

Debye Temperature

454.6

Sound Velocity

3,932.7

m/s

Homogeneity

0.2950

Related Tasks

Related computation task IDs (3)

aaacgpft aaaclswv aaaekmlj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029660

Reference Citation

The crystal structure and related material properties of Ca4ZrN4 were obtained from the Materials Project database (MP-ID: mp-1029660, 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_Ca4ZrN4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.13180236
_cell_length_b   6.13083772
_cell_length_c   9.30688634
_cell_angle_alpha   70.76539822
_cell_angle_beta   81.66936169
_cell_angle_gamma   68.54037938
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4ZrN4
_chemical_formula_sum   'Ca8 Zr2 N8'
_cell_volume   307.32467648
_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  0.72840985  0.61935345  0.19523058  1.0
  Ca  Ca1  1  0.27159015  0.38064655  0.80476942  1.0
  Ca  Ca2  1  0.75616033  0.24431930  0.99381995  1.0
  Ca  Ca3  1  0.24383967  0.75568070  0.00618005  1.0
  Ca  Ca4  1  0.73716771  0.47545102  0.57469406  1.0
  Ca  Ca5  1  0.26283229  0.52454898  0.42530594  1.0
  Ca  Ca6  1  0.24821634  0.94300419  0.59505779  1.0
  Ca  Ca7  1  0.75178366  0.05699581  0.40494221  1.0
  Zr  Zr8  1  0.72046009  0.84185985  0.76514640  1.0
  Zr  Zr9  1  0.27953991  0.15814015  0.23485360  1.0
  N  N10  1  0.98598958  0.69908966  0.61575601  1.0
  N  N11  1  0.01401042  0.30091034  0.38424399  1.0
  N  N12  1  0.84313014  0.85408368  0.95653328  1.0
  N  N13  1  0.15686986  0.14591632  0.04346672  1.0
  N  N14  1  0.51215983  0.62204757  0.80180458  1.0
  N  N15  1  0.48784017  0.37795243  0.19819542  1.0
  N  N16  1  0.48570946  0.81846463  0.37913348  1.0
  N  N17  1  0.51429054  0.18153537  0.62086652  1.0

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