CaGe2

传统材料 TRA

MP-ID: mp-1024 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

CaGe2

MP-ID

mp-1024

Elements

Sites

Density

4.2692

g/cm³

Volume

144.19

Å³

Cell a

4.0493

Cell b

4.0493

Cell c

10.4201

α Angle

78.80

β Angle

78.80

γ Angle

60.00

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
17.47	5.0772	56.6	(0,0,2)
25.57	3.4838	4.5	(1,0,0)
25.57	3.4838	2.2	(1,1,1)
26.08	3.4174	31.7	(1,1,0)
28.01	3.1853	47.5	(1,0,-1)
28.01	3.1853	23.8	(1,1,2)
29.39	3.0393	6.4	(1,0,2)
29.39	3.0393	3.2	(1,1,-1)
32.80	2.7306	76.5	(1,0,-2)
32.80	2.7306	38.3	(1,1,3)
34.78	2.5796	31.6	(1,0,3)
35.36	2.5386	10.0	(0,0,4)
41.55	2.1734	77.4	(1,1,-3)
44.76	2.0246	100.0	(1,-1,0)
46.62	1.9484	21.7	(1,0,-4)
48.40	1.8806	25.9	(2,1,-1)
49.28	1.8489	1.5	(1,1,-4)
52.54	1.7419	3.2	(2,0,0)
52.54	1.7419	1.6	(2,2,2)
53.64	1.7087	11.0	(2,2,0)
54.20	1.6924	5.4	(0,0,6)
54.45	1.6850	1.3	(2,0,-1)
56.59	1.6264	22.7	(2,0,3)
57.78	1.5957	3.4	(1,1,-5)

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Energy Properties

Formation Energy/atom

-0.55362

eV/atom

Energy/atom

-12.14770

eV/atom

Energy above Hull

0.0018

eV/atom

Uncorrected Energy

-4.2310

eV/atom

Volume/atom

24.03

Å³

c/a Ratio

2.5733

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

7.822

GPa

G_VRH

9.098

GPa

Young's Modulus E

19.668

GPa

Poisson Ratio ν

0.081

Pugh Ratio K/G

0.860

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-318.554

Lame λ

1.757

GPa

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

0.701

Family

Binary Alloy

Matrix Element

Ge · 0.667

Related Tasks

Related computation task IDs (5)

aaadmwlr aaaeureo aaafarvb aaafaxil aaafscom

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1024

Reference Citation

The crystal structure and related material properties of CaGe2 were obtained from the Materials Project database (MP-ID: mp-1024, 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   4.04927551
_cell_length_b   4.04927551
_cell_length_c   10.42011554
_cell_angle_alpha   78.79611779
_cell_angle_beta   78.79611779
_cell_angle_gamma   60.00000804
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaGe2
_chemical_formula_sum   'Ca2 Ge4'
_cell_volume   144.19247451
_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  0.91923800  0.91923800  0.24228600  1.0
  Ca  Ca1  1  0.08076200  0.08076200  0.75771400  1.0
  Ge  Ge2  1  0.81482700  0.81482700  0.55551900  1.0
  Ge  Ge3  1  0.18517300  0.18517300  0.44448100  1.0
  Ge  Ge4  1  0.64950100  0.64950100  0.05149700  1.0
  Ge  Ge5  1  0.35049900  0.35049900  0.94850300  1.0

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