Ca4Mg4Fe3H22

弹性数据 ELA

MP-ID: mp-644264 · Space group: P-43m (#215)

Materials Project API

Basic Information

Formula

Ca4Mg4Fe3H22

MP-ID

mp-644264

Elements

Sites

Density

2.4856

g/cm³

Volume

298.79

Å³

Cell a

6.6853

Cell b

6.6853

Cell c

6.6853

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

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
13.24	6.6853	8.8	(1,0,0)
18.77	4.7272	8.2	(1,1,0)
23.04	3.8598	67.2	(1,1,1)
26.67	3.3426	2.5	(2,0,0)
29.89	2.9898	15.9	(2,1,0)
32.81	2.7293	41.2	(2,1,1)
38.07	2.3636	100.0	(2,2,0)
40.48	2.2284	6.3	(3,0,0)
42.77	2.1141	11.8	(3,1,0)
44.97	2.0157	26.0	(3,1,1)
51.12	1.7867	10.2	(3,2,1)
54.94	1.6713	12.5	(4,0,0)
56.78	1.6214	4.5	(4,1,0)
58.58	1.5757	18.3	(4,1,1)
60.35	1.5337	11.5	(3,3,1)
63.80	1.4589	2.8	(4,2,1)
65.49	1.4253	8.1	(3,3,2)
68.79	1.3646	17.9	(4,2,2)
70.42	1.3371	1.2	(4,3,0)
72.03	1.3111	12.1	(4,3,1)
73.63	1.2866	7.0	(5,1,1)
76.78	1.2414	2.5	(4,3,2)
78.34	1.2206	4.2	(5,2,1)
81.43	1.1818	4.5	(4,4,0)

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Energy Properties

Formation Energy/atom

-0.52504

eV/atom

Energy/atom

-3.99922

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-3.8799

eV/atom

Volume/atom

9.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

1.446

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

57.274

GPa

G_VRH

44.040

GPa

Young's Modulus E

105.165

GPa

Poisson Ratio ν

0.194

Pugh Ratio K/G

1.300

Vickers Hardness Est.

10.464

GPa

Ductility

Ductile

Anisotropy

0.006

Lame λ

27.914

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.000

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0060

Homogeneous Poisson ν

0.1940

Debye Temperature

674.5

Sound Velocity

4,644.0

m/s

Homogeneity

0.1940

Related Tasks

Related computation task IDs (3)

aaabqois aaaclpws aaadyuqe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644264

Reference Citation

The crystal structure and related material properties of Ca4Mg4Fe3H22 were obtained from the Materials Project database (MP-ID: mp-644264, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ca4Mg4Fe3H22
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.68528900
_cell_length_b   6.68528900
_cell_length_c   6.68528900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Mg4Fe3H22
_chemical_formula_sum   'Ca4 Mg4 Fe3 H22'
_cell_volume   298.78621636
_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  0.29113900  0.29113900  0.70886100  1.0
  Ca  Ca1  1  0.29113900  0.70886100  0.29113900  1.0
  Ca  Ca2  1  0.70886100  0.29113900  0.29113900  1.0
  Ca  Ca3  1  0.70886100  0.70886100  0.70886100  1.0
  Mg  Mg4  1  0.78753900  0.78753900  0.21246100  1.0
  Mg  Mg5  1  0.78753900  0.21246100  0.78753900  1.0
  Mg  Mg6  1  0.21246100  0.78753900  0.78753900  1.0
  Mg  Mg7  1  0.21246100  0.21246100  0.21246100  1.0
  Fe  Fe8  1  0.00000000  0.00000000  0.50000000  1.0
  Fe  Fe9  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe10  1  0.50000000  0.00000000  0.00000000  1.0
  H  H11  1  0.00000000  0.50000000  0.23656800  1.0
  H  H12  1  0.50000000  0.76343200  0.00000000  1.0
  H  H13  1  0.76343200  0.00000000  0.50000000  1.0
  H  H14  1  0.00000000  0.76343200  0.50000000  1.0
  H  H15  1  0.50000000  0.00000000  0.23656800  1.0
  H  H16  1  0.76343200  0.50000000  0.00000000  1.0
  H  H17  1  0.00000000  0.50000000  0.76343200  1.0
  H  H18  1  0.50000000  0.23656800  0.00000000  1.0
  H  H19  1  0.00000000  0.23656800  0.50000000  1.0
  H  H20  1  0.50000000  0.00000000  0.76343200  1.0
  H  H21  1  0.23656800  0.00000000  0.50000000  1.0
  H  H22  1  0.23656800  0.50000000  0.00000000  1.0
  H  H23  1  0.00000000  0.00000000  0.26381100  1.0
  H  H24  1  0.00000000  0.73618900  0.00000000  1.0
  H  H25  1  0.73618900  0.00000000  0.00000000  1.0
  H  H26  1  0.00000000  0.00000000  0.73618900  1.0
  H  H27  1  0.00000000  0.26381100  0.00000000  1.0
  H  H28  1  0.26381100  0.00000000  0.00000000  1.0
  H  H29  1  0.62731700  0.62731700  0.37268300  1.0
  H  H30  1  0.62731700  0.37268300  0.62731700  1.0
  H  H31  1  0.37268300  0.62731700  0.62731700  1.0
  H  H32  1  0.37268300  0.37268300  0.37268300  1.0

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