CaMg

传统材料 TRA

MP-ID: mp-1039350 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

CaMg

MP-ID

mp-1039350

Elements

Sites

Density

1.6961

g/cm³

Volume

126.07

Å³

Cell a

6.4641

Cell b

6.4641

Cell c

5.8190

α Angle

69.94

β Angle

69.94

γ Angle

33.74

Space Group

C2/m

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
17.97	4.9374	2.9	(1,1,1)
24.96	3.5681	15.0	(1,0,0)
26.24	3.3957	14.5	(1,1,-1)
28.36	3.1465	5.1	(1,0,1)
29.37	3.0411	15.6	(2,2,1)
30.96	2.8888	50.4	(1,1,2)
30.97	2.8874	43.2	(2,2,0)
31.48	2.8414	100.0	(1,0,-1)
32.98	2.7162	7.8	(0,0,2)
33.30	2.6907	85.3	(2,1,1)
33.35	2.6869	1.1	(2,1,0)
36.39	2.4687	3.4	(2,2,2)
39.40	2.2867	3.5	(1,0,2)
40.29	2.2387	3.7	(2,2,-1)
40.91	2.2059	3.9	(2,1,2)
41.03	2.1996	3.1	(2,1,-1)
41.50	2.1758	15.9	(1,1,-2)
44.08	2.0544	1.8	(1,0,-2)
46.15	1.9670	12.3	(3,2,0)
47.07	1.9306	10.7	(3,3,2)
48.53	1.8758	15.2	(1,-1,0)
50.40	1.8108	1.1	(0,0,3)
53.48	1.7133	6.3	(2,1,3)
53.65	1.7084	3.8	(2,1,-2)

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Energy Properties

Formation Energy/atom

-0.04035

eV/atom

Energy/atom

-5.64415

eV/atom

Energy above Hull

0.0478

eV/atom

Uncorrected Energy

-5.6441

eV/atom

Volume/atom

31.52

Å³

c/a Ratio

0.9002

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 · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.592

Family

Binary Alloy

Matrix Element

Ca · 0.500

Related Tasks

Related computation task IDs (1)

aaaekxby

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1039350

Reference Citation

The crystal structure and related material properties of CaMg were obtained from the Materials Project database (MP-ID: mp-1039350, 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_CaMg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.46405248
_cell_length_b   6.46405248
_cell_length_c   5.81899575
_cell_angle_alpha   69.93846811
_cell_angle_beta   69.93846811
_cell_angle_gamma   33.73906290
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg
_chemical_formula_sum   'Ca2 Mg2'
_cell_volume   126.06920414
_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  0.89487534  0.89487534  0.82954551  1.0
  Ca  Ca1  1  0.10512466  0.10512466  0.17045449  1.0
  Mg  Mg2  1  0.64831209  0.64831209  0.63831973  1.0
  Mg  Mg3  1  0.35168791  0.35168791  0.36168027  1.0

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