CaMg15

传统材料 TRA

MP-ID: mp-1023508 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

CaMg15

MP-ID

mp-1023508

Elements

Sites

Density

1.7793

g/cm³

Volume

377.66

Å³

Cell a

6.4952

Cell b

6.4952

Cell c

10.3366

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 22)

2θ	d (Å)	I	hkl
8.55	10.3366	1.0	(0,0,0,1)
15.75	5.6250	1.2	(1,0,-1,0)
17.95	4.9408	1.6	(1,0,-1,1)
30.42	2.9382	1.2	(1,0,-1,3)
31.82	2.8125	36.6	(2,0,-2,0)
34.71	2.5842	37.7	(0,0,0,4)
36.37	2.4704	100.0	(2,0,-2,2)
36.37	2.4704	50.0	(2,-2,0,2)
47.80	1.9029	14.7	(2,0,-2,4)
47.80	1.9029	7.4	(2,-2,0,4)
56.69	1.6238	8.7	(2,2,-4,0)
56.69	1.6238	17.3	(4,-2,-2,0)
63.31	1.4691	26.7	(2,0,-2,6)
66.49	1.4063	2.6	(4,0,-4,0)
66.49	1.4063	1.3	(4,-4,0,0)
68.21	1.3749	28.3	(4,-2,-2,4)
69.24	1.3569	13.6	(4,0,-4,2)
69.24	1.3569	6.8	(4,-4,0,2)
73.26	1.2921	3.6	(0,0,0,8)
77.24	1.2352	3.2	(4,0,-4,4)
77.24	1.2352	1.6	(4,-4,0,4)
82.08	1.1741	3.9	(2,0,-2,8)

Get direct link

Energy Properties

Formation Energy/atom

0.02298

eV/atom

Energy/atom

-4.32564

eV/atom

Energy above Hull

0.0450

eV/atom

Uncorrected Energy

-4.3256

eV/atom

Volume/atom

23.60

Å³

c/a Ratio

1.5914

Electronic Properties

Metallic

Metal

Band Gap

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

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.938

Element Family

N/A

Solute Fraction

0.063

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.855

Family

Mg-based Alloy

Matrix Element

Mg · 0.938

Related Tasks

Related computation task IDs (2)

aaacggoj aaaelmne

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1023508

Reference Citation

The crystal structure and related material properties of CaMg15 were obtained from the Materials Project database (MP-ID: mp-1023508, 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_CaMg15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49521951
_cell_length_b   6.49521951
_cell_length_c   10.33660089
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999179
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg15
_chemical_formula_sum   'Ca1 Mg15'
_cell_volume   377.65573302
_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  0.66666700  0.33333300  0.00000000  1.0
  Mg  Mg1  1  0.66666700  0.33333300  0.50000000  1.0
  Mg  Mg2  1  0.17064853  0.34129806  0.00000000  1.0
  Mg  Mg3  1  0.16498475  0.32996950  0.50000000  1.0
  Mg  Mg4  1  0.17064853  0.82935147  0.00000000  1.0
  Mg  Mg5  1  0.16498475  0.83501525  0.50000000  1.0
  Mg  Mg6  1  0.65870194  0.82935147  0.00000000  1.0
  Mg  Mg7  1  0.67003050  0.83501525  0.50000000  1.0
  Mg  Mg8  1  0.00210091  0.50104996  0.25634397  1.0
  Mg  Mg9  1  0.00210091  0.50104996  0.74365603  1.0
  Mg  Mg10  1  0.49895004  0.50104996  0.25634397  1.0
  Mg  Mg11  1  0.49895004  0.50104996  0.74365603  1.0
  Mg  Mg12  1  0.49895004  0.99789909  0.25634397  1.0
  Mg  Mg13  1  0.49895004  0.99789909  0.74365603  1.0
  Mg  Mg14  1  0.00000000  -0.00000000  0.24433871  1.0
  Mg  Mg15  1  0.00000000  -0.00000000  0.75566129  1.0

Get direct link