CsH3

传统材料 TRA

MP-ID: mp-1006815 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

CsH3

MP-ID

mp-1006815

Elements

Sites

Density

3.2856

g/cm³

Volume

137.40

Å³

Cell a

5.3788

Cell b

5.3788

Cell c

5.3788

α Angle

72.33

β Angle

72.33

γ Angle

72.33

Space Group

R-3c

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
22.09	4.0238	100.0	(1,1,0)
28.11	3.1742	61.7	(1,0,-1)
34.48	2.6011	36.2	(2,1,1)
36.04	2.4921	29.4	(2,0,0)
45.06	2.0119	16.3	(2,2,0)
46.12	1.9683	4.7	(2,2,2)
46.32	1.9602	29.2	(2,1,-1)
49.75	1.8326	11.9	(2,-1,-1)
53.96	1.6993	18.8	(3,1,0)
54.88	1.6728	17.4	(3,2,1)
58.12	1.5871	7.4	(2,0,-2)
62.96	1.4764	11.9	(3,0,-1)
65.46	1.4257	5.4	(3,3,2)
69.36	1.3548	8.8	(3,2,-1)
70.17	1.3413	5.7	(3,3,0)
70.17	1.3413	2.9	(3,0,3)
70.32	1.3387	1.4	(2,2,-2)
70.32	1.3387	2.9	(2,-2,2)
72.71	1.3006	2.6	(4,2,2)
72.71	1.3006	1.3	(2,2,4)
76.44	1.2461	3.4	(4,0,0)
77.21	1.2355	6.6	(4,2,0)
77.37	1.2335	2.2	(3,1,-2)
77.37	1.2335	4.4	(3,-2,1)

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Energy Properties

Formation Energy/atom

0.64795

eV/atom

Energy/atom

-8.22050

eV/atom

Energy above Hull

0.7718

eV/atom

Uncorrected Energy

-1.9737

eV/atom

Volume/atom

17.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

H · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Binary Alloy

Matrix Element

H · 0.750

Related Tasks

Related computation task IDs (5)

aaadeeei aaadodzz aaadvvpl aaaeqfxb aaafbedt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1006815

Reference Citation

The crystal structure and related material properties of CsH3 were obtained from the Materials Project database (MP-ID: mp-1006815, 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_CsH3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37875298
_cell_length_b   5.37875298
_cell_length_c   5.37875292
_cell_angle_alpha   72.33256401
_cell_angle_beta   72.33256401
_cell_angle_gamma   72.33256038
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CsH3
_chemical_formula_sum   'Cs2 H6'
_cell_volume   137.39686542
_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
  Cs  Cs0  1  0.00000000  0.00000000  0.00000000  1.0
  Cs  Cs1  1  0.50000000  0.50000000  0.50000000  1.0
  H  H2  1  0.25000000  0.13716600  0.36283400  1.0
  H  H3  1  0.36283400  0.25000000  0.13716600  1.0
  H  H4  1  0.86283400  0.63716600  0.75000000  1.0
  H  H5  1  0.63716600  0.75000000  0.86283400  1.0
  H  H6  1  0.75000000  0.86283400  0.63716600  1.0
  H  H7  1  0.13716600  0.36283400  0.25000000  1.0

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