CaMg7

传统材料 TRA

MP-ID: mp-1016276 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CaMg7

MP-ID

mp-1016276

Elements

Sites

Density

1.7348

g/cm³

Volume

201.22

Å³

Cell a

6.6477

Cell b

6.6477

Cell c

5.2576

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

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 19)

2θ	d (Å)	I	hkl
15.39	5.7571	2.7	(1,0,-1,0)
22.91	3.8823	3.1	(1,0,-1,1)
31.07	2.8786	24.7	(2,0,-2,0)
31.85	2.8095	1.0	(2,-1,-1,1)
34.11	2.6288	25.0	(0,0,0,2)
35.56	2.5249	100.0	(2,0,-2,1)
46.80	1.9411	14.9	(2,0,-2,2)
55.27	1.6619	11.6	(4,-2,-2,0)
55.27	1.6619	5.8	(2,2,-4,0)
62.00	1.4969	18.1	(2,0,-2,3)
64.77	1.4393	1.8	(4,0,-4,0)
66.57	1.4048	12.7	(4,-2,-2,2)
66.57	1.4048	6.4	(2,2,-4,2)
67.47	1.3882	13.7	(4,0,-4,1)
71.82	1.3144	2.5	(0,0,0,4)
75.27	1.2624	1.1	(4,-4,0,2)
75.27	1.2624	2.2	(4,0,-4,2)
80.30	1.1956	2.7	(2,0,-2,4)
87.75	1.1123	6.3	(4,0,-4,3)

Get direct link

Energy Properties

Formation Energy/atom

0.02220

eV/atom

Energy/atom

-4.50573

eV/atom

Energy above Hull

0.0663

eV/atom

Uncorrected Energy

-1.6399

eV/atom

Volume/atom

25.15

Å³

c/a Ratio

0.7909

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

N/A

Solute Fraction

0.125

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.863

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (2)

aaacfvoa aaacfvti

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016276

Reference Citation

The crystal structure and related material properties of CaMg7 were obtained from the Materials Project database (MP-ID: mp-1016276, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CaMg7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64772858
_cell_length_b   6.64772858
_cell_length_c   5.25756300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000581
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg7
_chemical_formula_sum   'Ca1 Mg7'
_cell_volume   201.21560134
_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  0.00000000  0.00000000  0.50000000  1.0
  Mg  Mg1  1  0.00462800  0.50231400  0.50000000  1.0
  Mg  Mg2  1  0.49768600  0.50231400  0.50000000  1.0
  Mg  Mg3  1  0.49768600  0.99537200  0.50000000  1.0
  Mg  Mg4  1  0.17019800  0.34039600  0.00000000  1.0
  Mg  Mg5  1  0.17019800  0.82980200  0.00000000  1.0
  Mg  Mg6  1  0.65960400  0.82980200  0.00000000  1.0
  Mg  Mg7  1  0.66666700  0.33333300  0.00000000  1.0

Get direct link