CaGe2

传统材料 TRA

MP-ID: mp-643542 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

CaGe2

MP-ID

mp-643542

Elements

Sites

Density

4.2418

g/cm³

Volume

72.56

Å³

Cell a

4.2365

Cell b

4.2365

Cell c

4.3226

α Angle

88.96

β Angle

88.96

γ Angle

69.32

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
20.55	4.3215	91.6	(0,0,1)
22.43	3.9631	6.2	(1,0,0)
25.57	3.4839	12.9	(1,1,0)
30.41	2.9393	44.9	(1,0,1)
30.80	2.9027	100.0	(1,0,-1)
32.66	2.7420	61.9	(1,1,1)
33.39	2.6835	33.3	(1,1,-1)
37.32	2.4092	66.5	(1,-1,0)
41.81	2.1608	44.1	(0,0,2)
42.98	2.1043	27.7	(1,-1,1)
43.24	2.0922	83.1	(2,1,0)
45.79	1.9816	5.8	(2,0,0)
47.93	1.8980	16.8	(2,1,1)
48.22	1.8872	7.1	(1,0,-2)
48.73	1.8686	19.9	(2,1,-1)
49.12	1.8547	6.1	(1,1,2)
50.42	1.8099	34.8	(2,0,1)
50.94	1.7927	19.1	(2,0,-1)
56.52	1.6282	1.2	(2,2,1)
57.27	1.6086	33.6	(1,-1,2)
57.48	1.6034	4.5	(2,2,-1)
61.03	1.5182	23.2	(2,1,2)
62.39	1.4884	27.8	(2,1,-2)
63.07	1.4739	5.0	(2,-1,1)

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Energy Properties

Formation Energy/atom

-0.45757

eV/atom

Energy/atom

-12.05165

eV/atom

Energy above Hull

0.0979

eV/atom

Uncorrected Energy

-4.1349

eV/atom

Volume/atom

24.19

Å³

c/a Ratio

1.0203

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

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

Ge · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.637

Family

Binary Alloy

Matrix Element

Ge · 0.667

Related Tasks

Related computation task IDs (5)

aaachrwf aaadutau aaaefwhy aaaetrvm aaafxcis

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-643542

Reference Citation

The crystal structure and related material properties of CaGe2 were obtained from the Materials Project database (MP-ID: mp-643542, 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_CaGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23647365
_cell_length_b   4.23647365
_cell_length_c   4.32257283
_cell_angle_alpha   88.95932555
_cell_angle_beta   88.95932555
_cell_angle_gamma   69.31659569
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGe2
_chemical_formula_sum   'Ca1 Ge2'
_cell_volume   72.56225416
_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  0.00000000  1.0
  Ge  Ge1  1  0.32092200  0.32092200  0.47418400  1.0
  Ge  Ge2  1  0.67907800  0.67907800  0.52581600  1.0

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