Ca2Mg

传统材料 TRA

MP-ID: mp-1039390 · Space group: C2/c (#15)

Materials Project API

Basic Information

Formula

Ca2Mg

MP-ID

mp-1039390

Elements

Sites

Density

1.6416

g/cm³

Volume

211.33

Å³

Cell a

6.2707

Cell b

6.2707

Cell c

6.9229

α Angle

64.92

β Angle

64.92

γ Angle

63.60

Space Group

C2/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
16.49	5.3749	2.3	(1,0,0)
18.70	4.7461	1.5	(1,0,1)
19.21	4.6192	5.1	(1,1,0)
25.25	3.5270	11.4	(1,0,-1)
26.13	3.4103	12.9	(1,1,2)
26.98	3.3043	1.3	(1,-1,0)
28.53	3.1291	56.7	(2,1,1)
29.59	3.0189	2.4	(1,0,2)
29.78	3.0001	54.6	(0,0,2)
30.89	2.8944	100.0	(1,-1,1)
32.07	2.7913	56.1	(2,1,0)
32.31	2.7710	10.0	(2,0,1)
32.46	2.7579	47.7	(2,1,2)
33.34	2.6875	1.4	(2,0,0)
38.37	2.3459	2.9	(1,0,-2)
41.39	2.1816	19.6	(2,1,-1)
42.03	2.1499	13.8	(2,1,3)
42.17	2.1428	3.6	(2,-1,0)
45.05	2.0123	1.9	(3,2,2)
45.69	1.9857	2.3	(3,2,1)
48.19	1.8883	6.9	(2,0,3)
48.63	1.8721	16.7	(3,0,1)
49.58	1.8385	3.8	(3,2,3)
50.97	1.7916	6.5	(3,0,0)

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Energy Properties

Formation Energy/atom

0.01885

eV/atom

Energy/atom

-6.06312

eV/atom

Energy above Hull

0.0776

eV/atom

Uncorrected Energy

-6.0631

eV/atom

Volume/atom

35.22

Å³

c/a Ratio

1.1040

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

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ca · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.651

Family

Binary Alloy

Matrix Element

Ca · 0.667

Related Tasks

Related computation task IDs (1)

aaaekrad

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1039390

Reference Citation

The crystal structure and related material properties of Ca2Mg were obtained from the Materials Project database (MP-ID: mp-1039390, 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_Ca2Mg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27070975
_cell_length_b   6.27070975
_cell_length_c   6.92287513
_cell_angle_alpha   64.91722046
_cell_angle_beta   64.91722046
_cell_angle_gamma   63.59766270
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Mg
_chemical_formula_sum   'Ca4 Mg2'
_cell_volume   211.32861832
_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  0.20737750  0.45682668  0.21879742  1.0
  Ca  Ca1  1  0.54317332  0.79262250  0.28120258  1.0
  Ca  Ca2  1  0.45682668  0.20737750  0.71879742  1.0
  Ca  Ca3  1  0.79262250  0.54317332  0.78120258  1.0
  Mg  Mg4  1  0.07929017  0.92070983  0.75000000  1.0
  Mg  Mg5  1  0.92070983  0.07929017  0.25000000  1.0

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